N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C22H39N7O — CID 53174332

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCCN3CCN(C)CC3)C2)ncn1
InChIInChI=1S/C22H39N7O/c1-3-8-23-20-16-21(26-18-25-20)29-10-4-5-19(17-29)6-7-22(30)24-9-11-28-14-12-27(2)13-15-28/h16,18-19H,3-15,17H2,1-2H3,(H,24,30)(H,23,25,26)
InChIKeyXSRNRCMSPONCBV-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.66
Rot. Bonds10

About N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 53174332) has the molecular formula C22H39N7O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID53174332
Molecular FormulaC22H39N7O
Molecular Weight417.60 g/mol
Exact Mass417.32
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCCC(CCC(=O)NCCN3CCN(C)CC3)C2)ncn1
InChIInChI=1S/C22H39N7O/c1-3-8-23-20-16-21(26-18-25-20)29-10-4-5-19(17-29)6-7-22(30)24-9-11-28-14-12-27(2)13-15-28/h16,18-19H,3-15,17H2,1-2H3,(H,24,30)(H,23,25,26)
InChIKeyXSRNRCMSPONCBV-UHFFFAOYSA-N
XLogP1.66
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 53174332) is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCN(C)CC3)C2)ncn1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is XSRNRCMSPONCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O/c1-3-8-23-20-16-21(26-18-25-20)29-10-4-5-19(17-29)6-7-22(30)24-9-11-28-14-12-27(2)13-15-28/h16,18-19H,3-15,17H2,1-2H3,(H,24,30)(H,23,25,26).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 417.60 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 53174332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).