N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine

C19H17ClF3N7O — CID 166540243

IUPACN-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3cnc(N4CCNC5(CC5)C4)nc23)ccc(OC(F)F)c1Cl
InChIInChI=1S/C19H17ClF3N7O/c20-13-12(31-17(22)23)2-1-10(14(13)21)28-16-15-11(25-9-26-16)7-24-18(29-15)30-6-5-27-19(8-30)3-4-19/h1-2,7,9,17,27H,3-6,8H2,(H,25,26,28)
InChIKeyMNHTVOVWCGJBCE-UHFFFAOYSA-N
MW451.84 g/mol
LogP3.50
Rot. Bonds5

About N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166540243) has the molecular formula C19H17ClF3N7O and a molecular weight of 451.84 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166540243
Molecular FormulaC19H17ClF3N7O
Molecular Weight451.84 g/mol
Exact Mass451.11
IUPAC NameN-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3cnc(N4CCNC5(CC5)C4)nc23)ccc(OC(F)F)c1Cl
InChIInChI=1S/C19H17ClF3N7O/c20-13-12(31-17(22)23)2-1-10(14(13)21)28-16-15-11(25-9-26-16)7-24-18(29-15)30-6-5-27-19(8-30)3-4-19/h1-2,7,9,17,27H,3-6,8H2,(H,25,26,28)
InChIKeyMNHTVOVWCGJBCE-UHFFFAOYSA-N
XLogP3.50
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166540125
1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832596
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 166539416
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538761
N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
CID 167608902
6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
CID 167629870
N-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 166539446
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(2,3-difluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538759
(3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
CID 167318540
1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 175832563
4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 156532083
7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane
CID 170607583

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 166540243) is N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine is Fc1c(Nc2ncnc3cnc(N4CCNC5(CC5)C4)nc23)ccc(OC(F)F)c1Cl.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is MNHTVOVWCGJBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N7O/c20-13-12(31-17(22)23)2-1-10(14(13)21)28-16-15-11(25-9-26-16)7-24-18(29-15)30-6-5-27-19(8-30)3-4-19/h1-2,7,9,17,27H,3-6,8H2,(H,25,26,28).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 451.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166540243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).