3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide

C22H27N7O — CID 90545435

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H27N7O/c1-16-19(17(2)27-26-16)8-9-22(30)25-20-14-21(24-15-23-20)29-12-10-28(11-13-29)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,26,27)(H,23,24,25,30)
InChIKeySLYRIMHSCLRBQU-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.71
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide (PubChem CID 90545435) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide
PubChem CID90545435
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H27N7O/c1-16-19(17(2)27-26-16)8-9-22(30)25-20-14-21(24-15-23-20)29-12-10-28(11-13-29)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,26,27)(H,23,24,25,30)
InChIKeySLYRIMHSCLRBQU-UHFFFAOYSA-N
XLogP2.71
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide (CID 90545435) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide is Cc1n[nH]c(C)c1CCC(=O)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide?
The InChIKey is SLYRIMHSCLRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-16-19(17(2)27-26-16)8-9-22(30)25-20-14-21(24-15-23-20)29-12-10-28(11-13-29)18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3,(H,26,27)(H,23,24,25,30).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide has a molecular weight of 405.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]propanamide is sourced from PubChem (CID 90545435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).