1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H38F2N6O2 — CID 10075251

IUPAC1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H38F2N6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32)
InChIKeyIAQNQDYSXYMPHK-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.58
Rot. Bonds12

About 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 10075251) has the molecular formula C27H38F2N6O2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID10075251
Molecular FormulaC27H38F2N6O2
Molecular Weight516.64 g/mol
Exact Mass516.30
IUPAC Name1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H38F2N6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32)
InChIKeyIAQNQDYSXYMPHK-UHFFFAOYSA-N
XLogP5.58
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 10075251) is 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IAQNQDYSXYMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32).
What are the key properties of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 516.64 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(3-ethoxy-2,6-difluorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 10075251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).