[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone (PubChem CID 155686754) has the molecular formula C24H27ClF3N5O2 and a molecular weight of 509.96 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone.

Molecular Properties

Compound Name	[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
PubChem CID	155686754
Molecular Formula	C24H27ClF3N5O2
Molecular Weight	509.96 g/mol
Exact Mass	509.18
IUPAC Name	[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
SMILES	C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CC13CCOCC3)CC2)c1cc(N)cc(C(F)(F)F)c1
InChI	InChI=1S/C24H27ClF3N5O2/c1-13(14-8-15(24(26,27)28)10-16(29)9-14)30-20-17-12-33(5-2-19(17)31-22(25)32-20)21(34)18-11-23(18)3-6-35-7-4-23/h8-10,13,18H,2-7,11-12,29H2,1H3,(H,30,31,32)/t13-,18?/m1/s1
InChIKey	UKVLCRPJRAIRBS-YJJYDOSJSA-N
XLogP	4.61
TPSA	93.37 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone (CID 155686754) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CC13CCOCC3)CC2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?

The InChIKey is UKVLCRPJRAIRBS-YJJYDOSJSA-N. The full InChI is InChI=1S/C24H27ClF3N5O2/c1-13(14-8-15(24(26,27)28)10-16(29)9-14)30-20-17-12-33(5-2-19(17)31-22(25)32-20)21(34)18-11-23(18)3-6-35-7-4-23/h8-10,13,18H,2-7,11-12,29H2,1H3,(H,30,31,32)/t13-,18?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone has a molecular weight of 509.96 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone is sourced from PubChem (CID 155686754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).