[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone

C27H33N7O — CID 91800595

IUPAC[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone
SMILESCN1CCC(N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1
InChIInChI=1S/C27H33N7O/c1-31-13-9-24(10-14-31)32(2)27-29-12-8-25(30-27)33-15-17-34(18-16-33)26(35)22-6-3-5-21(19-22)23-7-4-11-28-20-23/h3-8,11-12,19-20,24H,9-10,13-18H2,1-2H3
InChIKeyJKLUROCNSHNXJR-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.03
Rot. Bonds5

About [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone

[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone (PubChem CID 91800595) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone
PubChem CID91800595
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone
SMILESCN1CCC(N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1
InChIInChI=1S/C27H33N7O/c1-31-13-9-24(10-14-31)32(2)27-29-12-8-25(30-27)33-15-17-34(18-16-33)26(35)22-6-3-5-21(19-22)23-7-4-11-28-20-23/h3-8,11-12,19-20,24H,9-10,13-18H2,1-2H3
InChIKeyJKLUROCNSHNXJR-UHFFFAOYSA-N
XLogP3.03
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone?
The IUPAC name of [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone (CID 91800595) is [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone is CN1CCC(N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1.
What is the InChIKey of [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone?
The InChIKey is JKLUROCNSHNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-31-13-9-24(10-14-31)32(2)27-29-12-8-25(30-27)33-15-17-34(18-16-33)26(35)22-6-3-5-21(19-22)23-7-4-11-28-20-23/h3-8,11-12,19-20,24H,9-10,13-18H2,1-2H3.
What are the key properties of [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone?
[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone has a molecular weight of 471.61 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 91800595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).