N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C28H28ClF2N7O3S — CID 58075457

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)CCN(S(C)(=O)=O)C3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H28ClF2N7O3S/c1-41-23-13-20(7-8-22(23)37-15-24(29)32-16-37)33-28-34-25-21(27(35-28)36-11-9-19(31)14-36)10-12-38(42(2,39)40)26(25)17-3-5-18(30)6-4-17/h3-8,13,15-16,19,26H,9-12,14H2,1-2H3,(H,33,34,35)/t19-,26?/m1/s1
InChIKeyIRZKUTFAQPKDJJ-ICCFGIFFSA-N
MW616.09 g/mol
LogP4.66
Rot. Bonds7

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 58075457) has the molecular formula C28H28ClF2N7O3S and a molecular weight of 616.09 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
PubChem CID58075457
Molecular FormulaC28H28ClF2N7O3S
Molecular Weight616.09 g/mol
Exact Mass615.16
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)CCN(S(C)(=O)=O)C3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H28ClF2N7O3S/c1-41-23-13-20(7-8-22(23)37-15-24(29)32-16-37)33-28-34-25-21(27(35-28)36-11-9-19(31)14-36)10-12-38(42(2,39)40)26(25)17-3-5-18(30)6-4-17/h3-8,13,15-16,19,26H,9-12,14H2,1-2H3,(H,33,34,35)/t19-,26?/m1/s1
InChIKeyIRZKUTFAQPKDJJ-ICCFGIFFSA-N
XLogP4.66
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.09
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 58075457) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)CCN(S(C)(=O)=O)C3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is IRZKUTFAQPKDJJ-ICCFGIFFSA-N. The full InChI is InChI=1S/C28H28ClF2N7O3S/c1-41-23-13-20(7-8-22(23)37-15-24(29)32-16-37)33-28-34-25-21(27(35-28)36-11-9-19(31)14-36)10-12-38(42(2,39)40)26(25)17-3-5-18(30)6-4-17/h3-8,13,15-16,19,26H,9-12,14H2,1-2H3,(H,33,34,35)/t19-,26?/m1/s1.
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 616.09 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 58075457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).