[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C22H26N6O — CID 10222002

IUPAC[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCCN(C)CC3)c2)c1
InChIInChI=1S/C22H26N6O/c1-15-5-3-6-16(11-15)18-14-25-22(23)26-20(18)17-12-19(24-13-17)21(29)28-8-4-7-27(2)9-10-28/h3,5-6,11-14,24H,4,7-10H2,1-2H3,(H2,23,25,26)
InChIKeyHRWWBNCJHMQUBS-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.81
Rot. Bonds3

About [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 10222002) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID10222002
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCCN(C)CC3)c2)c1
InChIInChI=1S/C22H26N6O/c1-15-5-3-6-16(11-15)18-14-25-22(23)26-20(18)17-12-19(24-13-17)21(29)28-8-4-7-27(2)9-10-28/h3,5-6,11-14,24H,4,7-10H2,1-2H3,(H2,23,25,26)
InChIKeyHRWWBNCJHMQUBS-UHFFFAOYSA-N
XLogP2.81
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 10222002) is [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCCN(C)CC3)c2)c1.
What is the InChIKey of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HRWWBNCJHMQUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-15-5-3-6-16(11-15)18-14-25-22(23)26-20(18)17-12-19(24-13-17)21(29)28-8-4-7-27(2)9-10-28/h3,5-6,11-14,24H,4,7-10H2,1-2H3,(H2,23,25,26).
What are the key properties of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 390.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 10222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).