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

C23H28F2N6O2 — CID 18444850

IUPAC7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESNC1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1
InChIInChI=1S/C23H28F2N6O2/c24-17-9-10-18(32)19(25)20(17)30-12-13-11-27-22(28-15-7-5-14(26)6-8-15)29-21(13)31(23(30)33)16-3-1-2-4-16/h9-11,14-16,32H,1-8,12,26H2,(H,27,28,29)
InChIKeyABBSWPLJSBOMFN-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.03
Rot. Bonds4

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

7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444850) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444850
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESNC1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1
InChIInChI=1S/C23H28F2N6O2/c24-17-9-10-18(32)19(25)20(17)30-12-13-11-27-22(28-15-7-5-14(26)6-8-15)29-21(13)31(23(30)33)16-3-1-2-4-16/h9-11,14-16,32H,1-8,12,26H2,(H,27,28,29)
InChIKeyABBSWPLJSBOMFN-UHFFFAOYSA-N
XLogP4.03
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444850) is 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is NC1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ABBSWPLJSBOMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c24-17-9-10-18(32)19(25)20(17)30-12-13-11-27-22(28-15-7-5-14(26)6-8-15)29-21(13)31(23(30)33)16-3-1-2-4-16/h9-11,14-16,32H,1-8,12,26H2,(H,27,28,29).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 458.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).