N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C26H25F3N6O — CID 58972626

IUPACN-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(-c4cnco4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H25F3N6O/c1-16(2)23-33-21-10-13-35(25-20(26(27,28)29)4-3-11-31-25)12-9-19(21)24(34-23)32-18-7-5-17(6-8-18)22-14-30-15-36-22/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeySKTRXKMFBQBEBU-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.02
Rot. Bonds5

About N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972626) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972626
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC NameN-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(-c4cnco4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H25F3N6O/c1-16(2)23-33-21-10-13-35(25-20(26(27,28)29)4-3-11-31-25)12-9-19(21)24(34-23)32-18-7-5-17(6-8-18)22-14-30-15-36-22/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeySKTRXKMFBQBEBU-UHFFFAOYSA-N
XLogP6.02
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972626) is N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(-c4cnco4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is SKTRXKMFBQBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-16(2)23-33-21-10-13-35(25-20(26(27,28)29)4-3-11-31-25)12-9-19(21)24(34-23)32-18-7-5-17(6-8-18)22-14-30-15-36-22/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,32,33,34).
What are the key properties of N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 494.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).