3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C22H25ClFN5O4 — CID 18445020

IUPAC3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CC3)C2=O)c1Cl
InChIInChI=1S/C22H25ClFN5O4/c1-33-16-8-15(31)18(24)19(17(16)23)28-10-11-9-25-21(26-12-2-6-14(30)7-3-12)27-20(11)29(22(28)32)13-4-5-13/h8-9,12-14,30-31H,2-7,10H2,1H3,(H,25,26,27)
InChIKeyBKAKZPOGMWVVTE-UHFFFAOYSA-N
MW477.92 g/mol
LogP3.81
Rot. Bonds5

About 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445020) has the molecular formula C22H25ClFN5O4 and a molecular weight of 477.92 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18445020
Molecular FormulaC22H25ClFN5O4
Molecular Weight477.92 g/mol
Exact Mass477.16
IUPAC Name3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CC3)C2=O)c1Cl
InChIInChI=1S/C22H25ClFN5O4/c1-33-16-8-15(31)18(24)19(17(16)23)28-10-11-9-25-21(26-12-2-6-14(30)7-3-12)27-20(11)29(22(28)32)13-4-5-13/h8-9,12-14,30-31H,2-7,10H2,1H3,(H,25,26,27)
InChIKeyBKAKZPOGMWVVTE-UHFFFAOYSA-N
XLogP3.81
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444903
7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444954
3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 87689009
7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444853
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444942
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445107
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445033
7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445057
7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11283519
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445155
1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445023

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445020) is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CC3)C2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BKAKZPOGMWVVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O4/c1-33-16-8-15(31)18(24)19(17(16)23)28-10-11-9-25-21(26-12-2-6-14(30)7-3-12)27-20(11)29(22(28)32)13-4-5-13/h8-9,12-14,30-31H,2-7,10H2,1H3,(H,25,26,27).
What are the key properties of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 477.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopropyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).