N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide

C27H40N8O3 — CID 146328518

IUPACN-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide
SMILESCCC[C@@H](CCNC(C)=O)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C27H40N8O3/c1-4-5-22(8-11-29-18(2)36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-20-7-6-19(14-24(20)37-3)15-30-21-9-12-38-13-10-21/h6-7,14,16,21-22,30H,4-5,8-13,15,17H2,1-3H3,(H,29,36)(H3,28,32,33,34)/t22-/m0/s1
InChIKeyFMUONUOYVBPZQE-QFIPXVFZSA-N
MW524.67 g/mol
LogP2.84
Rot. Bonds13

About N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide

N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide (PubChem CID 146328518) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide
PubChem CID146328518
Molecular FormulaC27H40N8O3
Molecular Weight524.67 g/mol
Exact Mass524.32
IUPAC NameN-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide
SMILESCCC[C@@H](CCNC(C)=O)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C27H40N8O3/c1-4-5-22(8-11-29-18(2)36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-20-7-6-19(14-24(20)37-3)15-30-21-9-12-38-13-10-21/h6-7,14,16,21-22,30H,4-5,8-13,15,17H2,1-3H3,(H,29,36)(H3,28,32,33,34)/t22-/m0/s1
InChIKeyFMUONUOYVBPZQE-QFIPXVFZSA-N
XLogP2.84
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide with MolForge

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Related Compounds

(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132209976
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
Ucb-9608, >98% (hplc)
CID 76282315
3-[(2-Methoxyphenyl)methyl]-2-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 126720389
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217254
1-[3-(2-methoxypyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 92044686
1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696875
US9884048, Example 56
CID 121416619
2-(3-fluoro-2-methoxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129140002
2-(4-fluoro-2-propan-2-yloxyphenyl)-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129140312
US11344549, Example 157
CID 154628193

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide?
The IUPAC name of N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide (CID 146328518) is N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide.
What is the SMILES notation for N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide?
The canonical SMILES for N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide is CCC[C@@H](CCNC(C)=O)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12.
What is the InChIKey of N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide?
The InChIKey is FMUONUOYVBPZQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-4-5-22(8-11-29-18(2)36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-20-7-6-19(14-24(20)37-3)15-30-21-9-12-38-13-10-21/h6-7,14,16,21-22,30H,4-5,8-13,15,17H2,1-3H3,(H,29,36)(H3,28,32,33,34)/t22-/m0/s1.
What are the key properties of N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide?
N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide has a molecular weight of 524.67 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide is sourced from PubChem (CID 146328518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).