2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H23F6N5O — CID 58972692

IUPAC2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(OC(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5O/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)36-24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyHVVGINLQYJFFDY-UHFFFAOYSA-N
MW511.47 g/mol
LogP6.26
Rot. Bonds5

About 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972692) has the molecular formula C24H23F6N5O and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972692
Molecular FormulaC24H23F6N5O
Molecular Weight511.47 g/mol
Exact Mass511.18
IUPAC Name2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(OC(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5O/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)36-24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyHVVGINLQYJFFDY-UHFFFAOYSA-N
XLogP6.26
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
4-N-(4-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328062
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
4-N-[(3-methoxyphenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328088
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972692) is 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(OC(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is HVVGINLQYJFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)36-24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34).
What are the key properties of 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 511.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).