N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide

C27H35N7O3 — CID 134283089

IUPACN-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CNC(=O)CN4CCN(C)CC4)OC3)c12
InChIInChI=1S/C27H35N7O3/c1-18-5-3-4-6-21(18)25(36)22-14-29-26-24(22)27(31-17-30-26)32-19-7-8-20(37-16-19)13-28-23(35)15-34-11-9-33(2)10-12-34/h3-6,14,17,19-20H,7-13,15-16H2,1-2H3,(H,28,35)(H2,29,30,31,32)/t19-,20+/m1/s1
InChIKeySFZMSSKMPDIPCI-UXHICEINSA-N
MW505.62 g/mol
LogP1.82
Rot. Bonds8

About N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 134283089) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID134283089
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC NameN-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CNC(=O)CN4CCN(C)CC4)OC3)c12
InChIInChI=1S/C27H35N7O3/c1-18-5-3-4-6-21(18)25(36)22-14-29-26-24(22)27(31-17-30-26)32-19-7-8-20(37-16-19)13-28-23(35)15-34-11-9-33(2)10-12-34/h3-6,14,17,19-20H,7-13,15-16H2,1-2H3,(H,28,35)(H2,29,30,31,32)/t19-,20+/m1/s1
InChIKeySFZMSSKMPDIPCI-UXHICEINSA-N
XLogP1.82
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-ethyl-4-(3-phenylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137650313
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2R)-
CID 5495793
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495796
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2S)-
CID 5495798
(S)-N-(3-(2-hydroxyethylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187801
[2-amino-4-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-morpholin-4-ylmethanone
CID 60156103
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzamide
CID 118438472
5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 164782595
1-[4-[[[5-(3-phenylmethoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 168275758
N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 89927863
N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 4105423
morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 70693258

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 134283089) is N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide is Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CNC(=O)CN4CCN(C)CC4)OC3)c12.
What is the InChIKey of N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is SFZMSSKMPDIPCI-UXHICEINSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-18-5-3-4-6-21(18)25(36)22-14-29-26-24(22)27(31-17-30-26)32-19-7-8-20(37-16-19)13-28-23(35)15-34-11-9-33(2)10-12-34/h3-6,14,17,19-20H,7-13,15-16H2,1-2H3,(H,28,35)(H2,29,30,31,32)/t19-,20+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 505.62 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 134283089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).