N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide

C26H31N5O3 — CID 171625939

IUPACN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ncccn2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(2)26(33)31-19(3)15-30(17-24-27-11-5-12-28-24)16-22(31)25(32)29-14-20-7-9-21(10-8-20)23-6-4-13-34-23/h4-13,18-19,22H,14-17H2,1-3H3,(H,29,32)
InChIKeyPQPLHGHGKIMVJM-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.11
Rot. Bonds7

About N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide

N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 171625939) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
PubChem CID171625939
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ncccn2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(2)26(33)31-19(3)15-30(17-24-27-11-5-12-28-24)16-22(31)25(32)29-14-20-7-9-21(10-8-20)23-6-4-13-34-23/h4-13,18-19,22H,14-17H2,1-3H3,(H,29,32)
InChIKeyPQPLHGHGKIMVJM-UHFFFAOYSA-N
XLogP3.11
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 174245391
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
CID 171626260
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-morpholin-4-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625954
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171625796
(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625887
(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625822
4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345893
4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345936
(2R,6R)-4-[(1R)-1-(6-cyclopropyl-3-fluoro-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171626256
N-[[4-(furan-2-yl)phenyl]methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146142207
4-[[4-[4-(furan-2-yl)benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269495
(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide
CID 171625896

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide (CID 171625939) is N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(Cc2ncccn2)CC1C(=O)NCc1ccc(-c2ccco2)cc1.
What is the InChIKey of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is PQPLHGHGKIMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18(2)26(33)31-19(3)15-30(17-24-27-11-5-12-28-24)16-22(31)25(32)29-14-20-7-9-21(10-8-20)23-6-4-13-34-23/h4-13,18-19,22H,14-17H2,1-3H3,(H,29,32).
What are the key properties of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide?
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 171625939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).