N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H31ClFIN8O — CID 70986023

About N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 70986023) has the molecular formula C28H31ClFIN8O and a molecular weight of 676.97 g/mol. Its IUPAC name is N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 70986023
• Molecular Formula: C28H31ClFIN8O
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.13
• IUPAC Name: N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: C[C@@H]1CN(c2ncc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6)c(I)c5)c4n3)cc2Cl)C[C@H](C)N1
• InChI: InChI=1S/C28H31ClFIN8O/c1-17-14-38(15-18(2)34-17)27-23(29)9-20(13-32-27)35-28-33-12-19-3-4-39(26(19)36-28)21-10-24(30)22(25(31)11-21)16-37-5-7-40-8-6-37/h3-4,9-13,17-18,34H,5-8,14-16H2,1-2H3,(H,33,35,36)/t17-,18+
• InChIKey: PKLJNUDGJQBFHT-HDICACEKSA-N
• XLogP: 4.97
• TPSA: 83.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.97
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 70986023) is N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is C[C@@H]1CN(c2ncc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6)c(I)c5)c4n3)cc2Cl)C[C@H](C)N1.

What is the InChIKey of N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is PKLJNUDGJQBFHT-HDICACEKSA-N. The full InChI is InChI=1S/C28H31ClFIN8O/c1-17-14-38(15-18(2)34-17)27-23(29)9-20(13-32-27)35-28-33-12-19-3-4-39(26(19)36-28)21-10-24(30)22(25(31)11-21)16-37-5-7-40-8-6-37/h3-4,9-13,17-18,34H,5-8,14-16H2,1-2H3,(H,33,35,36)/t17-,18+.

What are the key properties of N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 676.97 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 70986023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).