(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C24H31N5 — CID 177316228

IUPAC(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESC/C=C\C.C=C(C)c1ccc(CN2CCC(Nc3ccnc(C#N)n3)CC2)cc1
InChIInChI=1S/C20H23N5.C4H8/c1-15(2)17-5-3-16(4-6-17)14-25-11-8-18(9-12-25)23-19-7-10-22-20(13-21)24-19;1-3-4-2/h3-7,10,18H,1,8-9,11-12,14H2,2H3,(H,22,23,24);3-4H,1-2H3/b;4-3-
InChIKeyLTKWNDNMHSSWFF-QGAMPUOQSA-N
MW389.55 g/mol
LogP5.04
Rot. Bonds5

About (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177316228) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177316228
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESC/C=C\C.C=C(C)c1ccc(CN2CCC(Nc3ccnc(C#N)n3)CC2)cc1
InChIInChI=1S/C20H23N5.C4H8/c1-15(2)17-5-3-16(4-6-17)14-25-11-8-18(9-12-25)23-19-7-10-22-20(13-21)24-19;1-3-4-2/h3-7,10,18H,1,8-9,11-12,14H2,2H3,(H,22,23,24);3-4H,1-2H3/b;4-3-
InChIKeyLTKWNDNMHSSWFF-QGAMPUOQSA-N
XLogP5.04
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177316274
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171494874
N-[4-[[4-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]acetamide
CID 172902381
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495693

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177316228) is (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is C/C=C\C.C=C(C)c1ccc(CN2CCC(Nc3ccnc(C#N)n3)CC2)cc1.
What is the InChIKey of (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is LTKWNDNMHSSWFF-QGAMPUOQSA-N. The full InChI is InChI=1S/C20H23N5.C4H8/c1-15(2)17-5-3-16(4-6-17)14-25-11-8-18(9-12-25)23-19-7-10-22-20(13-21)24-19;1-3-4-2/h3-7,10,18H,1,8-9,11-12,14H2,2H3,(H,22,23,24);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 389.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).