(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24ClN5O3 — CID 134282854

IUPAC(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-10-16(30-15-4-2-1-3-5-15)7-9-19(21)23(33)20-11-27-24-22(20)25(29-14-28-24)31-17-6-8-18(12-32)34-13-17/h1-5,7,9-11,14,17-18,30,32H,6,8,12-13H2,(H2,27,28,29,31)/t17-,18+/m1/s1
InChIKeyCVOKVTOGZUYPPQ-MSOLQXFVSA-N
MW477.95 g/mol
LogP4.54
Rot. Bonds7

About (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282854) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282854
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-10-16(30-15-4-2-1-3-5-15)7-9-19(21)23(33)20-11-27-24-22(20)25(29-14-28-24)31-17-6-8-18(12-32)34-13-17/h1-5,7,9-11,14,17-18,30,32H,6,8,12-13H2,(H2,27,28,29,31)/t17-,18+/m1/s1
InChIKeyCVOKVTOGZUYPPQ-MSOLQXFVSA-N
XLogP4.54
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282854) is (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Nc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is CVOKVTOGZUYPPQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c26-21-10-16(30-15-4-2-1-3-5-15)7-9-19(21)23(33)20-11-27-24-22(20)25(29-14-28-24)31-17-6-8-18(12-32)34-13-17/h1-5,7,9-11,14,17-18,30,32H,6,8,12-13H2,(H2,27,28,29,31)/t17-,18+/m1/s1.
What are the key properties of (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 477.95 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-2-chlorophenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).