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

C51H67Cl2N13O8 — CID 165027235

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
SMILESC=C1Nc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c2C(C)O1.CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO.O=CO
InChIInChI=1S/C25H32ClN7O2.C24H31ClN6O2.2CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;1-15(2)26-13-20(18-5-7-19(25)8-6-18)24(32)31-11-9-30(10-12-31)23-21-16(3)33-17(4)29-22(21)27-14-28-23;2*2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);5-8,14-16,20,26H,4,9-13H2,1-3H3,(H,27,28,29);2*1H,(H,2,3)/t18?,19?,20-;16?,20-;;/m11../s1
InChIKeyMBWUQVMTROLCFF-WMFVBYLUSA-N
MW1061.09 g/mol
LogP5.42
Rot. Bonds12

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

(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid (PubChem CID 165027235) has the molecular formula C51H67Cl2N13O8 and a molecular weight of 1061.09 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
PubChem CID165027235
Molecular FormulaC51H67Cl2N13O8
Molecular Weight1061.09 g/mol
Exact Mass1059.46
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
SMILESC=C1Nc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c2C(C)O1.CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO.O=CO
InChIInChI=1S/C25H32ClN7O2.C24H31ClN6O2.2CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;1-15(2)26-13-20(18-5-7-19(25)8-6-18)24(32)31-11-9-30(10-12-31)23-21-16(3)33-17(4)29-22(21)27-14-28-23;2*2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);5-8,14-16,20,26H,4,9-13H2,1-3H3,(H,27,28,29);2*1H,(H,2,3)/t18?,19?,20-;16?,20-;;/m11../s1
InChIKeyMBWUQVMTROLCFF-WMFVBYLUSA-N
XLogP5.42
TPSA250.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.09
LogP ≤ 55.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid (CID 165027235) is (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid is C=C1Nc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c2C(C)O1.CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO.O=CO.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The InChIKey is MBWUQVMTROLCFF-WMFVBYLUSA-N. The full InChI is InChI=1S/C25H32ClN7O2.C24H31ClN6O2.2CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;1-15(2)26-13-20(18-5-7-19(25)8-6-18)24(32)31-11-9-30(10-12-31)23-21-16(3)33-17(4)29-22(21)27-14-28-23;2*2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);5-8,14-16,20,26H,4,9-13H2,1-3H3,(H,27,28,29);2*1H,(H,2,3)/t18?,19?,20-;16?,20-;;/m11../s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid has a molecular weight of 1061.09 g/mol, XLogP of 5.42, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid is sourced from PubChem (CID 165027235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).