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

C27H27F6N5O3 — CID 24782897

IUPAC2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1(C)OC[C@@H](COc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1
InChIInChI=1S/C27H27F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,35,36,37)/t18-/m1/s1
InChIKeySGAZTJFHHOGHJY-GOSISDBHSA-N
MW583.53 g/mol
LogP5.79
Rot. Bonds6

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

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782897) has the molecular formula C27H27F6N5O3 and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24782897
Molecular FormulaC27H27F6N5O3
Molecular Weight583.53 g/mol
Exact Mass583.20
IUPAC Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC1(C)OC[C@@H](COc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1
InChIInChI=1S/C27H27F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,35,36,37)/t18-/m1/s1
InChIKeySGAZTJFHHOGHJY-GOSISDBHSA-N
XLogP5.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782897) is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC1(C)OC[C@@H](COc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)O1.
What is the InChIKey of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is SGAZTJFHHOGHJY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F6N5O3/c1-25(2)40-15-18(41-25)14-39-24-36-21-10-13-38(23-20(27(31,32)33)4-3-11-34-23)12-9-19(21)22(37-24)35-17-7-5-16(6-8-17)26(28,29)30/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,35,36,37)/t18-/m1/s1.
What are the key properties of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 583.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24782897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).