N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C27H27ClFN7O3S — CID 44528823

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C27H27ClFN7O3S/c1-40(37,38)12-10-31-27-30-9-7-25(35-27)36-11-8-23-21(15-36)26(33-17-32-23)34-20-5-6-24(22(28)14-20)39-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,30,31,35)(H,32,33,34)
InChIKeyHDGGEVUNXDLELK-UHFFFAOYSA-N
MW584.08 g/mol
LogP4.40
Rot. Bonds10

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 44528823) has the molecular formula C27H27ClFN7O3S and a molecular weight of 584.08 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID44528823
Molecular FormulaC27H27ClFN7O3S
Molecular Weight584.08 g/mol
Exact Mass583.16
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C27H27ClFN7O3S/c1-40(37,38)12-10-31-27-30-9-7-25(35-27)36-11-8-23-21(15-36)26(33-17-32-23)34-20-5-6-24(22(28)14-20)39-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,30,31,35)(H,32,33,34)
InChIKeyHDGGEVUNXDLELK-UHFFFAOYSA-N
XLogP4.40
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.08
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 44528823) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is CS(=O)(=O)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is HDGGEVUNXDLELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O3S/c1-40(37,38)12-10-31-27-30-9-7-25(35-27)36-11-8-23-21(15-36)26(33-17-32-23)34-20-5-6-24(22(28)14-20)39-16-18-3-2-4-19(29)13-18/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,30,31,35)(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 584.08 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-methylsulfonylethylamino)pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).