5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C28H27Cl2FN6O3 — CID 86766928

IUPAC5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cnc(N(C)CCO)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C28H27Cl2FN6O3/c1-15(2)36-25-23(33-26(36)22-21(40-4)14-32-28(34-22)35(3)11-12-38)27(39)37(18-9-10-20(31)19(30)13-18)24(25)16-5-7-17(29)8-6-16/h5-10,13-15,24,38H,11-12H2,1-4H3
InChIKeyDJZRWGHYIQRXJX-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.55
Rot. Bonds8

About 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766928) has the molecular formula C28H27Cl2FN6O3 and a molecular weight of 585.47 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86766928
Molecular FormulaC28H27Cl2FN6O3
Molecular Weight585.47 g/mol
Exact Mass584.15
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cnc(N(C)CCO)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C28H27Cl2FN6O3/c1-15(2)36-25-23(33-26(36)22-21(40-4)14-32-28(34-22)35(3)11-12-38)27(39)37(18-9-10-20(31)19(30)13-18)24(25)16-5-7-17(29)8-6-16/h5-10,13-15,24,38H,11-12H2,1-4H3
InChIKeyDJZRWGHYIQRXJX-UHFFFAOYSA-N
XLogP5.55
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766928) is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1cnc(N(C)CCO)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is DJZRWGHYIQRXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O3/c1-15(2)36-25-23(33-26(36)22-21(40-4)14-32-28(34-22)35(3)11-12-38)27(39)37(18-9-10-20(31)19(30)13-18)24(25)16-5-7-17(29)8-6-16/h5-10,13-15,24,38H,11-12H2,1-4H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 585.47 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).