3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C30H34F2N8O4 — CID 153312566

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 153312566) has the molecular formula C30H34F2N8O4 and a molecular weight of 608.65 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 153312566
• Molecular Formula: C30H34F2N8O4
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.27
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccccn4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1F
• InChI: InChI=1S/C30H34F2N8O4/c1-37(2)13-7-9-24(41)38-14-10-20(11-15-38)40-28-19(17-34-29(36-28)35-23-8-5-6-12-33-23)18-39(30(40)42)27-25(31)21(43-3)16-22(44-4)26(27)32/h5-9,12,16-17,20H,10-11,13-15,18H2,1-4H3,(H,33,34,35,36)/b9-7+
• InChIKey: DGRACDFDANSZER-VQHVLOKHSA-N
• XLogP: 3.97
• TPSA: 116.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
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 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 153312566) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccccn4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1F.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is DGRACDFDANSZER-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H34F2N8O4/c1-37(2)13-7-9-24(41)38-14-10-20(11-15-38)40-28-19(17-34-29(36-28)35-23-8-5-6-12-33-23)18-39(30(40)42)27-25(31)21(43-3)16-22(44-4)26(27)32/h5-9,12,16-17,20H,10-11,13-15,18H2,1-4H3,(H,33,34,35,36)/b9-7+.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 608.65 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(pyridin-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 153312566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).