N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C26H25F6N5O2 — CID 58972542

IUPACN-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1Nc1nc(OC2CCOC2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H25F6N5O2/c1-15-13-16(25(27,28)29)4-5-20(15)34-22-18-6-10-37(23-19(26(30,31)32)3-2-9-33-23)11-7-21(18)35-24(36-22)39-17-8-12-38-14-17/h2-5,9,13,17H,6-8,10-12,14H2,1H3,(H,34,35,36)
InChIKeyLABBHHFMFRFGAC-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.73
Rot. Bonds5

About N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972542) has the molecular formula C26H25F6N5O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972542
Molecular FormulaC26H25F6N5O2
Molecular Weight553.51 g/mol
Exact Mass553.19
IUPAC NameN-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1Nc1nc(OC2CCOC2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H25F6N5O2/c1-15-13-16(25(27,28)29)4-5-20(15)34-22-18-6-10-37(23-19(26(30,31)32)3-2-9-33-23)11-7-21(18)35-24(36-22)39-17-8-12-38-14-17/h2-5,9,13,17H,6-8,10-12,14H2,1H3,(H,34,35,36)
InChIKeyLABBHHFMFRFGAC-UHFFFAOYSA-N
XLogP5.73
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972542) is N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1cc(C(F)(F)F)ccc1Nc1nc(OC2CCOC2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is LABBHHFMFRFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5O2/c1-15-13-16(25(27,28)29)4-5-20(15)34-22-18-6-10-37(23-19(26(30,31)32)3-2-9-33-23)11-7-21(18)35-24(36-22)39-17-8-12-38-14-17/h2-5,9,13,17H,6-8,10-12,14H2,1H3,(H,34,35,36).
What are the key properties of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 553.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).