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

C25H24N6O4 — CID 134283583

IUPAC4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)cc1
InChIInChI=1S/C25H24N6O4/c32-12-19-8-7-18(13-35-19)30-24-21-20(11-27-23(21)28-14-29-24)22(33)15-3-5-16(6-4-15)25(34)31-17-2-1-9-26-10-17/h1-6,9-11,14,18-19,32H,7-8,12-13H2,(H,31,34)(H2,27,28,29,30)/t18-,19-/m0/s1
InChIKeyFSZAUVVHYSCBBU-OALUTQOASA-N
MW472.51 g/mol
LogP2.79
Rot. Bonds7

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

4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide (PubChem CID 134283583) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide
PubChem CID134283583
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)cc1
InChIInChI=1S/C25H24N6O4/c32-12-19-8-7-18(13-35-19)30-24-21-20(11-27-23(21)28-14-29-24)22(33)15-3-5-16(6-4-15)25(34)31-17-2-1-9-26-10-17/h1-6,9-11,14,18-19,32H,7-8,12-13H2,(H,31,34)(H2,27,28,29,30)/t18-,19-/m0/s1
InChIKeyFSZAUVVHYSCBBU-OALUTQOASA-N
XLogP2.79
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
CID 134283153
N-[4-[4-[[(3S,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-4-carboxamide
CID 134283415
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 134282955
N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
CID 134283305
3-chloro-4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-2-ylbenzamide
CID 134283352
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 134283025
[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
CID 134296346
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
CID 134283222

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide (CID 134283583) is 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(C(=O)c2c[nH]c3ncnc(N[C@H]4CC[C@@H](CO)OC4)c23)cc1.
What is the InChIKey of 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide?
The InChIKey is FSZAUVVHYSCBBU-OALUTQOASA-N. The full InChI is InChI=1S/C25H24N6O4/c32-12-19-8-7-18(13-35-19)30-24-21-20(11-27-23(21)28-14-29-24)22(33)15-3-5-16(6-4-15)25(34)31-17-2-1-9-26-10-17/h1-6,9-11,14,18-19,32H,7-8,12-13H2,(H,31,34)(H2,27,28,29,30)/t18-,19-/m0/s1.
What are the key properties of 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide?
4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide has a molecular weight of 472.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 134283583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).