3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide

C24H25N7O4 — CID 134282955

IUPAC3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c2)cn1
InChIInChI=1S/C24H25N7O4/c1-31-10-17(8-28-31)30-24(34)15-4-2-3-14(7-15)21(33)19-9-25-22-20(19)23(27-13-26-22)29-16-5-6-18(11-32)35-12-16/h2-4,7-10,13,16,18,32H,5-6,11-12H2,1H3,(H,30,34)(H2,25,26,27,29)/t16-,18+/m1/s1
InChIKeyJGPWVMDCUAUKOE-AEFFLSMTSA-N
MW475.51 g/mol
LogP2.13
Rot. Bonds7

About 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide

3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 134282955) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID134282955
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c2)cn1
InChIInChI=1S/C24H25N7O4/c1-31-10-17(8-28-31)30-24(34)15-4-2-3-14(7-15)21(33)19-9-25-22-20(19)23(27-13-26-22)29-16-5-6-18(11-32)35-12-16/h2-4,7-10,13,16,18,32H,5-6,11-12H2,1H3,(H,30,34)(H2,25,26,27,29)/t16-,18+/m1/s1
InChIKeyJGPWVMDCUAUKOE-AEFFLSMTSA-N
XLogP2.13
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide with MolForge

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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
4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide
CID 134283583
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
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
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
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
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
[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
[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
CID 134296346
(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
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 170391682

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 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) is 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(NC(=O)c2cccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c2)cn1.
What is the InChIKey of 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is JGPWVMDCUAUKOE-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-31-10-17(8-28-31)30-24(34)15-4-2-3-14(7-15)21(33)19-9-25-22-20(19)23(27-13-26-22)29-16-5-6-18(11-32)35-12-16/h2-4,7-10,13,16,18,32H,5-6,11-12H2,1H3,(H,30,34)(H2,25,26,27,29)/t16-,18+/m1/s1.
What are the key properties of 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide?
3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 475.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 134282955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).