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

C27H26ClN5O4 — CID 134283319

IUPACN-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C27H26ClN5O4/c28-22-9-6-17(27(36)30-11-16-4-2-1-3-5-16)10-20(22)24(35)21-12-29-25-23(21)26(32-15-31-25)33-18-7-8-19(13-34)37-14-18/h1-6,9-10,12,15,18-19,34H,7-8,11,13-14H2,(H,30,36)(H2,29,31,32,33)/t18-,19+/m1/s1
InChIKeyPRCOOVPHCCATBI-MOPGFXCFSA-N
MW519.99 g/mol
LogP3.72
Rot. Bonds8

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

N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide (PubChem CID 134283319) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
PubChem CID134283319
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC NameN-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C27H26ClN5O4/c28-22-9-6-17(27(36)30-11-16-4-2-1-3-5-16)10-20(22)24(35)21-12-29-25-23(21)26(32-15-31-25)33-18-7-8-19(13-34)37-14-18/h1-6,9-10,12,15,18-19,34H,7-8,11,13-14H2,(H,30,36)(H2,29,31,32,33)/t18-,19+/m1/s1
InChIKeyPRCOOVPHCCATBI-MOPGFXCFSA-N
XLogP3.72
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
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
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
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
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
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 170391682
[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
[2-chloro-4-[(6-methyl-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 164580521
3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164830377
(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide?
The IUPAC name of N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide (CID 134283319) is N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide.
What is the SMILES notation for N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide?
The canonical SMILES for N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide is O=C(NCc1ccccc1)c1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.
What is the InChIKey of N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide?
The InChIKey is PRCOOVPHCCATBI-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c28-22-9-6-17(27(36)30-11-16-4-2-1-3-5-16)10-20(22)24(35)21-12-29-25-23(21)26(32-15-31-25)33-18-7-8-19(13-34)37-14-18/h1-6,9-10,12,15,18-19,34H,7-8,11,13-14H2,(H,30,36)(H2,29,31,32,33)/t18-,19+/m1/s1.
What are the key properties of N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide?
N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide has a molecular weight of 519.99 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide is sourced from PubChem (CID 134283319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).