[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone

C29H32F2N8O2 — CID 67110609

About [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 67110609) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 67110609
• Molecular Formula: C29H32F2N8O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.26
• IUPAC Name: [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2cc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)ccn2)CC(C)N1
• InChI: InChI=1S/C29H32F2N8O2/c1-18-15-38(16-19(2)34-18)28(40)26-11-21(3-5-32-26)35-29-33-14-20-4-6-39(27(20)36-29)22-12-24(30)23(25(31)13-22)17-37-7-9-41-10-8-37/h3-6,11-14,18-19,34H,7-10,15-17H2,1-2H3,(H,32,33,35,36)
• InChIKey: OFJKFEOLLNLGOB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 67110609) is [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)ccn2)CC(C)N1.

What is the InChIKey of [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is OFJKFEOLLNLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-18-15-38(16-19(2)34-18)28(40)26-11-21(3-5-32-26)35-29-33-14-20-4-6-39(27(20)36-29)22-12-24(30)23(25(31)13-22)17-37-7-9-41-10-8-37/h3-6,11-14,18-19,34H,7-10,15-17H2,1-2H3,(H,32,33,35,36).

What are the key properties of [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 562.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 67110609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).