3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C16H23F3N4O — CID 56912774

IUPAC3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1nc(C2CCCC2)nc2c1CCNCC2)C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)13(24)9-21-15-11-5-7-20-8-6-12(11)22-14(23-15)10-3-1-2-4-10/h10,13,20,24H,1-9H2,(H,21,22,23)
InChIKeyWTGBYKGRPYTSEV-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.16
Rot. Bonds4

About 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 56912774) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID56912774
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1nc(C2CCCC2)nc2c1CCNCC2)C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)13(24)9-21-15-11-5-7-20-8-6-12(11)22-14(23-15)10-3-1-2-4-10/h10,13,20,24H,1-9H2,(H,21,22,23)
InChIKeyWTGBYKGRPYTSEV-UHFFFAOYSA-N
XLogP2.16
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 56912774) is 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol is OC(CNc1nc(C2CCCC2)nc2c1CCNCC2)C(F)(F)F.
What is the InChIKey of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WTGBYKGRPYTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c17-16(18,19)13(24)9-21-15-11-5-7-20-8-6-12(11)22-14(23-15)10-3-1-2-4-10/h10,13,20,24H,1-9H2,(H,21,22,23).
What are the key properties of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 344.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 56912774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).