(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one

C25H32ClN7O — CID 165051499

IUPAC(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1CN(C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)[C@H]3C[C@H]32)N1
InChIInChI=1S/C25H32ClN7O/c1-15(2)27-12-19(17-5-7-18(26)8-6-17)25(34)33-10-9-32(20-11-21(20)33)24-22-23(28-14-29-24)30-16(3)13-31(22)4/h5-8,14-15,19-21,27H,3,9-13H2,1-2,4H3,(H,28,29,30)/t19-,20-,21+/m1/s1
InChIKeyIWNVMIWUAZEQIG-NJYVYQBISA-N
MW482.03 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 165051499) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID165051499
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1CN(C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)[C@H]3C[C@H]32)N1
InChIInChI=1S/C25H32ClN7O/c1-15(2)27-12-19(17-5-7-18(26)8-6-17)25(34)33-10-9-32(20-11-21(20)33)24-22-23(28-14-29-24)30-16(3)13-31(22)4/h5-8,14-15,19-21,27H,3,9-13H2,1-2,4H3,(H,28,29,30)/t19-,20-,21+/m1/s1
InChIKeyIWNVMIWUAZEQIG-NJYVYQBISA-N
XLogP3.08
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1R,6S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
CID 155038641
4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
CID 166848766
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
(5R)-2-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 169048349
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-(5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165102435
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013433
(2S)-2-(4-chlorophenyl)-1-[7-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]-3-(propan-2-ylamino)propan-1-one
CID 164958110
4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 175149481
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one (CID 165051499) is (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one is C=C1CN(C)c2c(ncnc2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)[C@H]3C[C@H]32)N1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is IWNVMIWUAZEQIG-NJYVYQBISA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-15(2)27-12-19(17-5-7-18(26)8-6-17)25(34)33-10-9-32(20-11-21(20)33)24-22-23(28-14-29-24)30-16(3)13-31(22)4/h5-8,14-15,19-21,27H,3,9-13H2,1-2,4H3,(H,28,29,30)/t19-,20-,21+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 482.03 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[(1S,6R)-5-(5-methyl-7-methylidene-6,8-dihydropteridin-4-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 165051499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).