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

C29H28F3N5O — CID 58972703

IUPACN-(4-phenoxyphenyl)-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(Oc4ccccc4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C29H28F3N5O/c1-19(2)26-35-25-15-18-37(28-24(29(30,31)32)9-6-16-33-28)17-14-23(25)27(36-26)34-20-10-12-22(13-11-20)38-21-7-4-3-5-8-21/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,34,35,36)
InChIKeyJIRAOXWDQUQJOL-UHFFFAOYSA-N
MW519.57 g/mol
LogP7.15
Rot. Bonds6

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

N-(4-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972703) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-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-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972703
Molecular FormulaC29H28F3N5O
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC NameN-(4-phenoxyphenyl)-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(Oc4ccccc4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C29H28F3N5O/c1-19(2)26-35-25-15-18-37(28-24(29(30,31)32)9-6-16-33-28)17-14-23(25)27(36-26)34-20-10-12-22(13-11-20)38-21-7-4-3-5-8-21/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,34,35,36)
InChIKeyJIRAOXWDQUQJOL-UHFFFAOYSA-N
XLogP7.15
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-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-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972703) is N-(4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-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(Oc4ccccc4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-(4-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is JIRAOXWDQUQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-19(2)26-35-25-15-18-37(28-24(29(30,31)32)9-6-16-33-28)17-14-23(25)27(36-26)34-20-10-12-22(13-11-20)38-21-7-4-3-5-8-21/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,34,35,36).
What are the key properties of N-(4-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-phenoxyphenyl)-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 519.57 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-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 58972703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).