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

C27H26ClN5O4 — CID 134282981

IUPACN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C27H26ClN5O4/c28-22-9-7-17(32-23(35)10-16-4-2-1-3-5-16)11-20(22)25(36)21-12-29-26-24(21)27(31-15-30-26)33-18-6-8-19(13-34)37-14-18/h1-5,7,9,11-12,15,18-19,34H,6,8,10,13-14H2,(H,32,35)(H2,29,30,31,33)/t18-,19+/m1/s1
InChIKeyWURNZTYAUWSJOW-MOPGFXCFSA-N
MW519.99 g/mol
LogP3.98
Rot. Bonds8

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

N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide (PubChem CID 134282981) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide
PubChem CID134282981
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC NameN-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1
InChIInChI=1S/C27H26ClN5O4/c28-22-9-7-17(32-23(35)10-16-4-2-1-3-5-16)11-20(22)25(36)21-12-29-26-24(21)27(31-15-30-26)33-18-6-8-19(13-34)37-14-18/h1-5,7,9,11-12,15,18-19,34H,6,8,10,13-14H2,(H,32,35)(H2,29,30,31,33)/t18-,19+/m1/s1
InChIKeyWURNZTYAUWSJOW-MOPGFXCFSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide (CID 134282981) is N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(Cl)c(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c1.
What is the InChIKey of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide?
The InChIKey is WURNZTYAUWSJOW-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c28-22-9-7-17(32-23(35)10-16-4-2-1-3-5-16)11-20(22)25(36)21-12-29-26-24(21)27(31-15-30-26)33-18-6-8-19(13-34)37-14-18/h1-5,7,9,11-12,15,18-19,34H,6,8,10,13-14H2,(H,32,35)(H2,29,30,31,33)/t18-,19+/m1/s1.
What are the key properties of N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide?
N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide has a molecular weight of 519.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 134282981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).