N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C19H21ClF3N5O2S — CID 155687013

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 155687013) has the molecular formula C19H21ClF3N5O2S and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 155687013
• Molecular Formula: C19H21ClF3N5O2S
• Molecular Weight: 475.92 g/mol
• Exact Mass: 475.11
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)(=O)C1CC1)CC2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H21ClF3N5O2S/c1-10(11-6-12(19(21,22)23)8-13(24)7-11)25-17-15-9-28(31(29,30)14-2-3-14)5-4-16(15)26-18(20)27-17/h6-8,10,14H,2-5,9,24H2,1H3,(H,25,26,27)/t10-/m1/s1
• InChIKey: UABSNCDRMLNVTC-SNVBAGLBSA-N
• XLogP: 3.75
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.92
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 155687013) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is C[C@@H](Nc1nc(Cl)nc2c1CN(S(=O)(=O)C1CC1)CC2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is UABSNCDRMLNVTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2S/c1-10(11-6-12(19(21,22)23)8-13(24)7-11)25-17-15-9-28(31(29,30)14-2-3-14)5-4-16(15)26-18(20)27-17/h6-8,10,14H,2-5,9,24H2,1H3,(H,25,26,27)/t10-/m1/s1.

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 475.92 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155687013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).