1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one

C27H28F2N8O2 — CID 89163003

About 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one

1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one (PubChem CID 89163003) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one
• PubChem CID: 89163003
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one
• SMILES: C=C1NCCN(c2cc(Nc3ncc4c(n3)N(c3cc(F)c(CN5CCOCC5)c(F)c3)CC4)ccn2)C1=O
• InChI: InChI=1S/C27H28F2N8O2/c1-17-26(38)37(7-5-30-17)24-12-19(2-4-31-24)33-27-32-15-18-3-6-36(25(18)34-27)20-13-22(28)21(23(29)14-20)16-35-8-10-39-11-9-35/h2,4,12-15,30H,1,3,5-11,16H2,(H,31,32,33,34)
• InChIKey: UCAKBTAXSVOYAW-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one?

The IUPAC name of 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one (CID 89163003) is 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one.

What is the SMILES notation for 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one?

The canonical SMILES for 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one is C=C1NCCN(c2cc(Nc3ncc4c(n3)N(c3cc(F)c(CN5CCOCC5)c(F)c3)CC4)ccn2)C1=O.

What is the InChIKey of 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one?

The InChIKey is UCAKBTAXSVOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-17-26(38)37(7-5-30-17)24-12-19(2-4-31-24)33-27-32-15-18-3-6-36(25(18)34-27)20-13-22(28)21(23(29)14-20)16-35-8-10-39-11-9-35/h2,4,12-15,30H,1,3,5-11,16H2,(H,31,32,33,34).

What are the key properties of 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one?

1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one has a molecular weight of 534.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-3-methylidenepiperazin-2-one is sourced from PubChem (CID 89163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).