4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H29ClN8O3 — CID 86767055

IUPAC4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)nnc1OC)C2=O
InChIInChI=1S/C27H29ClN8O3/c1-14(2)35-22-20(30-23(35)18-13-29-27(34(4)5)31-24(18)38-6)26(37)36(19-12-15(3)32-33-25(19)39-7)21(22)16-8-10-17(28)11-9-16/h8-14,21H,1-7H3
InChIKeyFNQNIHGAWFUMNJ-UHFFFAOYSA-N
MW549.04 g/mol
LogP4.51
Rot. Bonds7

About 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86767055) has the molecular formula C27H29ClN8O3 and a molecular weight of 549.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86767055
Molecular FormulaC27H29ClN8O3
Molecular Weight549.04 g/mol
Exact Mass548.21
IUPAC Name4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)nnc1OC)C2=O
InChIInChI=1S/C27H29ClN8O3/c1-14(2)35-22-20(30-23(35)18-13-29-27(34(4)5)31-24(18)38-6)26(37)36(19-12-15(3)32-33-25(19)39-7)21(22)16-8-10-17(28)11-9-16/h8-14,21H,1-7H3
InChIKeyFNQNIHGAWFUMNJ-UHFFFAOYSA-N
XLogP4.51
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86767055) is 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)nnc1OC)C2=O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is FNQNIHGAWFUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O3/c1-14(2)35-22-20(30-23(35)18-13-29-27(34(4)5)31-24(18)38-6)26(37)36(19-12-15(3)32-33-25(19)39-7)21(22)16-8-10-17(28)11-9-16/h8-14,21H,1-7H3.
What are the key properties of 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 549.04 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(3-methoxy-6-methylpyridazin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86767055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).