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

C29H35F3N6 — CID 24784433

IUPAC2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C29H35F3N6/c1-18(2)25-35-23-11-15-38(27-22(29(30,31)32)7-6-13-33-27)14-10-20(23)26(36-25)34-19-8-9-21-24(17-19)37(5)16-12-28(21,3)4/h6-9,13,17-18H,10-12,14-16H2,1-5H3,(H,34,35,36)
InChIKeyVXMBPOXBOYZLMH-UHFFFAOYSA-N
MW524.64 g/mol
LogP6.48
Rot. Bonds4

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

2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24784433) has the molecular formula C29H35F3N6 and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24784433
Molecular FormulaC29H35F3N6
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C29H35F3N6/c1-18(2)25-35-23-11-15-38(27-22(29(30,31)32)7-6-13-33-27)14-10-20(23)26(36-25)34-19-8-9-21-24(17-19)37(5)16-12-28(21,3)4/h6-9,13,17-18H,10-12,14-16H2,1-5H3,(H,34,35,36)
InChIKeyVXMBPOXBOYZLMH-UHFFFAOYSA-N
XLogP6.48
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24784433) is 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is VXMBPOXBOYZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6/c1-18(2)25-35-23-11-15-38(27-22(29(30,31)32)7-6-13-33-27)14-10-20(23)26(36-25)34-19-8-9-21-24(17-19)37(5)16-12-28(21,3)4/h6-9,13,17-18H,10-12,14-16H2,1-5H3,(H,34,35,36).
What are the key properties of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 524.64 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24784433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).