[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C24H29F3N6O2 — CID 59670513

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)16-35-21-5-4-18(15-28-21)22(34)32-8-6-17-14-29-23(30-20(17)7-9-32)33-12-10-31(11-13-33)19-2-1-3-19/h4-5,14-15,19H,1-3,6-13,16H2
InChIKeyXRHPELQALJMRBL-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.73
Rot. Bonds5

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 59670513) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID59670513
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)16-35-21-5-4-18(15-28-21)22(34)32-8-6-17-14-29-23(30-20(17)7-9-32)33-12-10-31(11-13-33)19-2-1-3-19/h4-5,14-15,19H,1-3,6-13,16H2
InChIKeyXRHPELQALJMRBL-UHFFFAOYSA-N
XLogP2.73
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 59670513) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is XRHPELQALJMRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c25-24(26,27)16-35-21-5-4-18(15-28-21)22(34)32-8-6-17-14-29-23(30-20(17)7-9-32)33-12-10-31(11-13-33)19-2-1-3-19/h4-5,14-15,19H,1-3,6-13,16H2.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 490.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 59670513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).