N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide

C26H25N5O4 — CID 134283057

IUPACN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1ccccc1
InChIInChI=1S/C26H25N5O4/c32-13-20-10-9-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)17-7-4-8-18(11-17)31-26(34)16-5-2-1-3-6-16/h1-8,11-12,15,19-20,32H,9-10,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1
InChIKeyICGGKLBHBIWHEF-UXHICEINSA-N
MW471.52 g/mol
LogP3.39
Rot. Bonds7

About N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide

N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide (PubChem CID 134283057) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide
PubChem CID134283057
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1ccccc1
InChIInChI=1S/C26H25N5O4/c32-13-20-10-9-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)17-7-4-8-18(11-17)31-26(34)16-5-2-1-3-6-16/h1-8,11-12,15,19-20,32H,9-10,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1
InChIKeyICGGKLBHBIWHEF-UXHICEINSA-N
XLogP3.39
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198087
4-[(6-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155518349
(S)-N-(3-(2-hydroxyethylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187801
(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44543083
N-[(1S)-1-(3-fluorophenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 169551915
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
CID 134283258
US20250122202, Example 42
CID 175868409
N-(4-morpholin-4-yl-3-pyridinyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 176656230
3-[2-fluoro-3-[[2-methoxyethyl(methyl)sulfamoyl]amino]benzoyl]-5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 60163680
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d] pyrimidine-5-carbonyl)phenyl) benzamide
CID 134282787
(2-chloro-4-(phenylamino)phenyl) (4-(((3R,6S)-6-(hydroxymethyl) tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl) methanone
CID 134282854

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?
The IUPAC name of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide (CID 134283057) is N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?
The canonical SMILES for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide is O=C(Nc1cccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1)c1ccccc1.
What is the InChIKey of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?
The InChIKey is ICGGKLBHBIWHEF-UXHICEINSA-N. The full InChI is InChI=1S/C26H25N5O4/c32-13-20-10-9-19(14-35-20)30-25-22-21(12-27-24(22)28-15-29-25)23(33)17-7-4-8-18(11-17)31-26(34)16-5-2-1-3-6-16/h1-8,11-12,15,19-20,32H,9-10,13-14H2,(H,31,34)(H2,27,28,29,30)/t19-,20+/m1/s1.
What are the key properties of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide?
N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide has a molecular weight of 471.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzamide is sourced from PubChem (CID 134283057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).