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

C25H29ClN6O4 — CID 134282906

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

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 134282906) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 134282906
• Molecular Formula: C25H29ClN6O4
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.19
• IUPAC Name: [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ccc(Cl)c(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c2)CC1
• InChI: InChI=1S/C25H29ClN6O4/c1-31-6-8-32(9-7-31)25(35)15-2-5-20(26)18(10-15)22(34)19-11-27-23-21(19)24(29-14-28-23)30-16-3-4-17(12-33)36-13-16/h2,5,10-11,14,16-17,33H,3-4,6-9,12-13H2,1H3,(H2,27,28,29,30)/t16-,17+/m1/s1
• InChIKey: ACPRXMIAZXPKJI-SJORKVTESA-N
• XLogP: 2.18
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 134282906) is [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Cl)c(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c2)CC1.

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

The InChIKey is ACPRXMIAZXPKJI-SJORKVTESA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-31-6-8-32(9-7-31)25(35)15-2-5-20(26)18(10-15)22(34)19-11-27-23-21(19)24(29-14-28-23)30-16-3-4-17(12-33)36-13-16/h2,5,10-11,14,16-17,33H,3-4,6-9,12-13H2,1H3,(H2,27,28,29,30)/t16-,17+/m1/s1.

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

[4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 513.00 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 134282906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).