1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C23H27F2N5O3 — CID 18444903

IUPAC1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(c2c(F)ccc(O)c2F)Cc2cnc(NC3CCC(O)CC3)nc2N1C1CCCC1
InChIInChI=1S/C23H27F2N5O3/c24-17-9-10-18(32)19(25)20(17)29-12-13-11-26-22(27-14-5-7-16(31)8-6-14)28-21(13)30(23(29)33)15-3-1-2-4-15/h9-11,14-16,31-32H,1-8,12H2,(H,26,27,28)
InChIKeyKCQPHRHFJKJLCJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.07
Rot. Bonds4

About 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444903) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444903
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(c2c(F)ccc(O)c2F)Cc2cnc(NC3CCC(O)CC3)nc2N1C1CCCC1
InChIInChI=1S/C23H27F2N5O3/c24-17-9-10-18(32)19(25)20(17)29-12-13-11-26-22(27-14-5-7-16(31)8-6-14)28-21(13)30(23(29)33)15-3-1-2-4-15/h9-11,14-16,31-32H,1-8,12H2,(H,26,27,28)
InChIKeyKCQPHRHFJKJLCJ-UHFFFAOYSA-N
XLogP4.07
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444903) is 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is O=C1N(c2c(F)ccc(O)c2F)Cc2cnc(NC3CCC(O)CC3)nc2N1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is KCQPHRHFJKJLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c24-17-9-10-18(32)19(25)20(17)29-12-13-11-26-22(27-14-5-7-16(31)8-6-14)28-21(13)30(23(29)33)15-3-1-2-4-15/h9-11,14-16,31-32H,1-8,12H2,(H,26,27,28).
What are the key properties of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 459.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).