(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile

C76H97Cl3FN21O4 — CID 164991950

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile
SMILESC=C1CN(CC#N)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1CN(CCF)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@H](C)O1
InChIInChI=1S/C26H33ClN6O2.C25H33ClFN7O.C25H31ClN8O/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)33-20-9-10-21(33)13-32(12-20)25-23-16(3)35-17(4)31-24(23)29-14-30-25;2*1-17(2)28-14-21(19-4-6-20(26)7-5-19)25(35)33-12-10-32(11-13-33)24-22-23(29-16-30-24)31-18(3)15-34(22)9-8-27/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31);4-7,16-17,21,28H,3,8-15H2,1-2H3,(H,29,30,31);4-7,16-17,21,28H,3,9-15H2,1-2H3,(H,29,30,31)/t16-,20?,21?,22+;2*21-/m011/s1
InChIKeyGZEAOCUBKVPOEA-YBLORDOLSA-N
MW1494.11 g/mol
LogP10.17
Rot. Bonds21

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile

(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile (PubChem CID 164991950) has the molecular formula C76H97Cl3FN21O4 and a molecular weight of 1494.11 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile
PubChem CID164991950
Molecular FormulaC76H97Cl3FN21O4
Molecular Weight1494.11 g/mol
Exact Mass1491.71
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile
SMILESC=C1CN(CC#N)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1CN(CCF)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@H](C)O1
InChIInChI=1S/C26H33ClN6O2.C25H33ClFN7O.C25H31ClN8O/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)33-20-9-10-21(33)13-32(12-20)25-23-16(3)35-17(4)31-24(23)29-14-30-25;2*1-17(2)28-14-21(19-4-6-20(26)7-5-19)25(35)33-12-10-32(11-13-33)24-22-23(29-16-30-24)31-18(3)15-34(22)9-8-27/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31);4-7,16-17,21,28H,3,8-15H2,1-2H3,(H,29,30,31);4-7,16-17,21,28H,3,9-15H2,1-2H3,(H,29,30,31)/t16-,20?,21?,22+;2*21-/m011/s1
InChIKeyGZEAOCUBKVPOEA-YBLORDOLSA-N
XLogP10.17
TPSA259.67 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001494.11
LogP ≤ 510.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile (CID 164991950) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile is C=C1CN(CC#N)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1CN(CCF)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)N1.C=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@H](C)O1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile?
The InChIKey is GZEAOCUBKVPOEA-YBLORDOLSA-N. The full InChI is InChI=1S/C26H33ClN6O2.C25H33ClFN7O.C25H31ClN8O/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)33-20-9-10-21(33)13-32(12-20)25-23-16(3)35-17(4)31-24(23)29-14-30-25;2*1-17(2)28-14-21(19-4-6-20(26)7-5-19)25(35)33-12-10-32(11-13-33)24-22-23(29-16-30-24)31-18(3)15-34(22)9-8-27/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31);4-7,16-17,21,28H,3,8-15H2,1-2H3,(H,29,30,31);4-7,16-17,21,28H,3,9-15H2,1-2H3,(H,29,30,31)/t16-,20?,21?,22+;2*21-/m011/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile?
(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile has a molecular weight of 1494.11 g/mol, XLogP of 10.17, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile is sourced from PubChem (CID 164991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).