(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24ClN5O3 — CID 134282847

About (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282847) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 134282847
• Molecular Formula: C25H24ClN5O3
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.16
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CN1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO
• InChI: InChI=1S/C25H24ClN5O3/c1-31-12-15(9-16(31)13-32)30-25-22-20(11-27-24(22)28-14-29-25)23(33)19-8-7-18(10-21(19)26)34-17-5-3-2-4-6-17/h2-8,10-11,14-16,32H,9,12-13H2,1H3,(H2,27,28,29,30)/t15-,16+/m1/s1
• InChIKey: XWWJGVIUFRHVCC-CVEARBPZSA-N
• XLogP: 4.11
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282847) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is XWWJGVIUFRHVCC-CVEARBPZSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-31-12-15(9-16(31)13-32)30-25-22-20(11-27-24(22)28-14-29-25)23(33)19-8-7-18(10-21(19)26)34-17-5-3-2-4-6-17/h2-8,10-11,14-16,32H,9,12-13H2,1H3,(H2,27,28,29,30)/t15-,16+/m1/s1.

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 477.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).