acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

About acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 143078011) has the molecular formula C29H36ClF2N5O3S and a molecular weight of 608.16 g/mol. Its IUPAC name is acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID	143078011
Molecular Formula	C29H36ClF2N5O3S
Molecular Weight	608.16 g/mol
Exact Mass	607.22
IUPAC Name	acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILES	C#C.CC(F)(F)c1ccc(Nc2nc(OCCS(C)(=O)=O)nc3c2CCN(c2ncccc2Cl)C3)cc1.CCCC
InChI	InChI=1S/C23H24ClF2N5O3S.C4H10.C2H2/c1-23(25,26)15-5-7-16(8-6-15)28-20-17-9-11-31(21-18(24)4-3-10-27-21)14-19(17)29-22(30-20)34-12-13-35(2,32)33;1-3-4-2;1-2/h3-8,10H,9,11-14H2,1-2H3,(H,28,29,30);3-4H2,1-2H3;1-2H
InChIKey	IJHCWZGZHYQOBY-UHFFFAOYSA-N
XLogP	6.42
TPSA	97.31 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 143078011) is acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is C#C.CC(F)(F)c1ccc(Nc2nc(OCCS(C)(=O)=O)nc3c2CCN(c2ncccc2Cl)C3)cc1.CCCC.

What is the InChIKey of acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is IJHCWZGZHYQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3S.C4H10.C2H2/c1-23(25,26)15-5-7-16(8-6-15)28-20-17-9-11-31(21-18(24)4-3-10-27-21)14-19(17)29-22(30-20)34-12-13-35(2,32)33;1-3-4-2;1-2/h3-8,10H,9,11-14H2,1-2H3,(H,28,29,30);3-4H2,1-2H3;1-2H.

What are the key properties of acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 608.16 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143078011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).