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

C27H29F6N7 — CID 58972749

IUPAC2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)C1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C27H29F6N7/c1-16(2)21-6-4-12-40(21)25-37-20-10-14-39(24-19(26(28,29)30)5-3-11-34-24)13-9-18(20)23(38-25)36-17-7-8-22(35-15-17)27(31,32)33/h3,5,7-8,11,15-16,21H,4,6,9-10,12-14H2,1-2H3,(H,36,37,38)
InChIKeyZSMNKXOYPZBVCX-UHFFFAOYSA-N
MW565.57 g/mol
LogP6.28
Rot. Bonds5

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

2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972749) has the molecular formula C27H29F6N7 and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972749
Molecular FormulaC27H29F6N7
Molecular Weight565.57 g/mol
Exact Mass565.24
IUPAC Name2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)C1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C27H29F6N7/c1-16(2)21-6-4-12-40(21)25-37-20-10-14-39(24-19(26(28,29)30)5-3-11-34-24)13-9-18(20)23(38-25)36-17-7-8-22(35-15-17)27(31,32)33/h3,5,7-8,11,15-16,21H,4,6,9-10,12-14H2,1-2H3,(H,36,37,38)
InChIKeyZSMNKXOYPZBVCX-UHFFFAOYSA-N
XLogP6.28
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972749) is 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)C1CCCN1c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is ZSMNKXOYPZBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7/c1-16(2)21-6-4-12-40(21)25-37-20-10-14-39(24-19(26(28,29)30)5-3-11-34-24)13-9-18(20)23(38-25)36-17-7-8-22(35-15-17)27(31,32)33/h3,5,7-8,11,15-16,21H,4,6,9-10,12-14H2,1-2H3,(H,36,37,38).
What are the key properties of 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 565.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).