1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C29H42F2N6O2 — CID 18444935

IUPAC1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(F)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C29H42F2N6O2/c1-19(2)35(20(3)4)16-10-6-9-15-32-28-33-17-21-18-36(26-23(30)13-14-24(39-5)25(26)31)29(38)37(27(21)34-28)22-11-7-8-12-22/h13-14,17,19-20,22H,6-12,15-16,18H2,1-5H3,(H,32,33,34)
InChIKeyRNAVERMLOFHDGG-UHFFFAOYSA-N
MW544.69 g/mol
LogP6.35
Rot. Bonds12

About 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444935) has the molecular formula C29H42F2N6O2 and a molecular weight of 544.69 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444935
Molecular FormulaC29H42F2N6O2
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Name1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(F)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C29H42F2N6O2/c1-19(2)35(20(3)4)16-10-6-9-15-32-28-33-17-21-18-36(26-23(30)13-14-24(39-5)25(26)31)29(38)37(27(21)34-28)22-11-7-8-12-22/h13-14,17,19-20,22H,6-12,15-16,18H2,1-5H3,(H,32,33,34)
InChIKeyRNAVERMLOFHDGG-UHFFFAOYSA-N
XLogP6.35
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.35
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-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444935) is 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(F)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RNAVERMLOFHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N6O2/c1-19(2)35(20(3)4)16-10-6-9-15-32-28-33-17-21-18-36(26-23(30)13-14-24(39-5)25(26)31)29(38)37(27(21)34-28)22-11-7-8-12-22/h13-14,17,19-20,22H,6-12,15-16,18H2,1-5H3,(H,32,33,34).
What are the key properties of 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 544.69 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).