[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone

C25H28ClN5O4 — CID 134283167

IUPAC[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C(=O)N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H28ClN5O4/c26-20-10-15(25(34)31-8-2-1-3-9-31)4-7-18(20)22(33)19-11-27-23-21(19)24(29-14-28-23)30-16-5-6-17(12-32)35-13-16/h4,7,10-11,14,16-17,32H,1-3,5-6,8-9,12-13H2,(H2,27,28,29,30)/t16-,17+/m1/s1
InChIKeyYLRXEWVXTIXNGQ-SJORKVTESA-N
MW497.98 g/mol
LogP3.42
Rot. Bonds6

About [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone

[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 134283167) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone
PubChem CID134283167
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C(=O)N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H28ClN5O4/c26-20-10-15(25(34)31-8-2-1-3-9-31)4-7-18(20)22(33)19-11-27-23-21(19)24(29-14-28-23)30-16-5-6-17(12-32)35-13-16/h4,7,10-11,14,16-17,32H,1-3,5-6,8-9,12-13H2,(H2,27,28,29,30)/t16-,17+/m1/s1
InChIKeyYLRXEWVXTIXNGQ-SJORKVTESA-N
XLogP3.42
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone (CID 134283167) is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(C(=O)N2CCCCC2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is YLRXEWVXTIXNGQ-SJORKVTESA-N. The full InChI is InChI=1S/C25H28ClN5O4/c26-20-10-15(25(34)31-8-2-1-3-9-31)4-7-18(20)22(33)19-11-27-23-21(19)24(29-14-28-23)30-16-5-6-17(12-32)35-13-16/h4,7,10-11,14,16-17,32H,1-3,5-6,8-9,12-13H2,(H2,27,28,29,30)/t16-,17+/m1/s1.
What are the key properties of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone?
[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 497.98 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134283167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).