8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C24H23F6N7O — CID 87869773

IUPAC8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)C([C@H]1CCOC1)C2
InChIInChI=1S/C24H23F6N7O/c25-23(26,27)14-3-4-19(33-11-14)35-20-15-5-8-37(21-16(24(28,29)30)2-1-7-32-21)18(13-6-9-38-12-13)10-17(15)34-22(31)36-20/h1-4,7,11,13,18H,5-6,8-10,12H2,(H3,31,33,34,35,36)/t13-,18?/m0/s1
InChIKeyNEZMETSYLXEKEA-FVRDMJKUSA-N
MW539.48 g/mol
LogP4.64
Rot. Bonds4

About 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 87869773) has the molecular formula C24H23F6N7O and a molecular weight of 539.48 g/mol. Its IUPAC name is 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID87869773
Molecular FormulaC24H23F6N7O
Molecular Weight539.48 g/mol
Exact Mass539.19
IUPAC Name8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)C([C@H]1CCOC1)C2
InChIInChI=1S/C24H23F6N7O/c25-23(26,27)14-3-4-19(33-11-14)35-20-15-5-8-37(21-16(24(28,29)30)2-1-7-32-21)18(13-6-9-38-12-13)10-17(15)34-22(31)36-20/h1-4,7,11,13,18H,5-6,8-10,12H2,(H3,31,33,34,35,36)/t13-,18?/m0/s1
InChIKeyNEZMETSYLXEKEA-FVRDMJKUSA-N
XLogP4.64
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 87869773) is 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)C([C@H]1CCOC1)C2.
What is the InChIKey of 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is NEZMETSYLXEKEA-FVRDMJKUSA-N. The full InChI is InChI=1S/C24H23F6N7O/c25-23(26,27)14-3-4-19(33-11-14)35-20-15-5-8-37(21-16(24(28,29)30)2-1-7-32-21)18(13-6-9-38-12-13)10-17(15)34-22(31)36-20/h1-4,7,11,13,18H,5-6,8-10,12H2,(H3,31,33,34,35,36)/t13-,18?/m0/s1.
What are the key properties of 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 539.48 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 87869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).