7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C19H15ClF3N5OS — CID 143077990

IUPAC7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)C3)cc1)C(F)(F)F
InChIInChI=1S/C19H15ClF3N5OS/c20-15-2-1-8-24-18(15)28-9-7-14-16(10-28)25-11-26-17(14)27-12-3-5-13(6-4-12)30(29)19(21,22)23/h1-6,8,11H,7,9-10H2,(H,25,26,27)
InChIKeyRPDPHQPFQIBXSY-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.46
Rot. Bonds4

About 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 143077990) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID143077990
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Name7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)C3)cc1)C(F)(F)F
InChIInChI=1S/C19H15ClF3N5OS/c20-15-2-1-8-24-18(15)28-9-7-14-16(10-28)25-11-26-17(14)27-12-3-5-13(6-4-12)30(29)19(21,22)23/h1-6,8,11H,7,9-10H2,(H,25,26,27)
InChIKeyRPDPHQPFQIBXSY-UHFFFAOYSA-N
XLogP4.46
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 143077990) is 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)C3)cc1)C(F)(F)F.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is RPDPHQPFQIBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c20-15-2-1-8-24-18(15)28-9-7-14-16(10-28)25-11-26-17(14)27-12-3-5-13(6-4-12)30(29)19(21,22)23/h1-6,8,11H,7,9-10H2,(H,25,26,27).
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 453.88 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfinyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143077990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).