[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C26H24ClFN4O4 — CID 134283097

About [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283097) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 134283097
• Molecular Formula: C26H24ClFN4O4
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.15
• IUPAC Name: [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: C[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5cccc(F)c5)cc4Cl)c23)CO1
• InChI: InChI=1S/C26H24ClFN4O4/c1-14(33)22-8-5-16(12-35-22)32-26-23-20(11-29-25(23)30-13-31-26)24(34)19-7-6-18(10-21(19)27)36-17-4-2-3-15(28)9-17/h2-4,6-7,9-11,13-14,16,22,33H,5,8,12H2,1H3,(H2,29,30,31,32)/t14-,16-,22+/m1/s1
• InChIKey: XCOZNDSITDVTKS-YGHRGLEHSA-N
• XLogP: 5.11
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283097) is [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5cccc(F)c5)cc4Cl)c23)CO1.

What is the InChIKey of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is XCOZNDSITDVTKS-YGHRGLEHSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-14(33)22-8-5-16(12-35-22)32-26-23-20(11-29-25(23)30-13-31-26)24(34)19-7-6-18(10-21(19)27)36-17-4-2-3-15(28)9-17/h2-4,6-7,9-11,13-14,16,22,33H,5,8,12H2,1H3,(H2,29,30,31,32)/t14-,16-,22+/m1/s1.

What are the key properties of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 510.95 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).