(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide

C32H50N10O3 — CID 162375974

IUPAC(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide
SMILES[H]/N=C(\NC(=O)[C@@]1(C)CCCC(C)=C1/C(N)=C(\C)N)c1cc(N2CCN(C(=O)C=C)CC2)nc(N2CCCN(CCOC)CC2)n1
InChIInChI=1S/C32H50N10O3/c1-6-26(43)41-17-15-40(16-18-41)25-21-24(36-31(37-25)42-12-8-11-39(13-14-42)19-20-45-5)29(35)38-30(44)32(4)10-7-9-22(2)27(32)28(34)23(3)33/h6,21H,1,7-20,33-34H2,2-5H3,(H2,35,38,44)/b28-23-/t32-/m0/s1
InChIKeyFUVGEARHSJBAOM-LUNTTXAFSA-N
MW622.82 g/mol
LogP1.57
Rot. Bonds9

About (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide

(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide (PubChem CID 162375974) has the molecular formula C32H50N10O3 and a molecular weight of 622.82 g/mol. Its IUPAC name is (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide
PubChem CID162375974
Molecular FormulaC32H50N10O3
Molecular Weight622.82 g/mol
Exact Mass622.41
IUPAC Name(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide
SMILES[H]/N=C(\NC(=O)[C@@]1(C)CCCC(C)=C1/C(N)=C(\C)N)c1cc(N2CCN(C(=O)C=C)CC2)nc(N2CCCN(CCOC)CC2)n1
InChIInChI=1S/C32H50N10O3/c1-6-26(43)41-17-15-40(16-18-41)25-21-24(36-31(37-25)42-12-8-11-39(13-14-42)19-20-45-5)29(35)38-30(44)32(4)10-7-9-22(2)27(32)28(34)23(3)33/h6,21H,1,7-20,33-34H2,2-5H3,(H2,35,38,44)/b28-23-/t32-/m0/s1
InChIKeyFUVGEARHSJBAOM-LUNTTXAFSA-N
XLogP1.57
TPSA170.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide with MolForge

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Related Compounds

2,6-bis(4-ethyl-1,4-diazepan-1-yl)pyrimidine-4-carboxamide
CID 166257233
[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
CID 162375722
2-(4-prop-2-enoylpiperazin-1-yl)ethyl acetate
CID 159707126
2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162375983
1-[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 97392820
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 142706032
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
CID 162663545
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide?
The IUPAC name of (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide (CID 162375974) is (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide.
What is the SMILES notation for (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide?
The canonical SMILES for (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide is [H]/N=C(\NC(=O)[C@@]1(C)CCCC(C)=C1/C(N)=C(\C)N)c1cc(N2CCN(C(=O)C=C)CC2)nc(N2CCCN(CCOC)CC2)n1.
What is the InChIKey of (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide?
The InChIKey is FUVGEARHSJBAOM-LUNTTXAFSA-N. The full InChI is InChI=1S/C32H50N10O3/c1-6-26(43)41-17-15-40(16-18-41)25-21-24(36-31(37-25)42-12-8-11-39(13-14-42)19-20-45-5)29(35)38-30(44)32(4)10-7-9-22(2)27(32)28(34)23(3)33/h6,21H,1,7-20,33-34H2,2-5H3,(H2,35,38,44)/b28-23-/t32-/m0/s1.
What are the key properties of (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide?
(1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide has a molecular weight of 622.82 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(Z)-1,2-diaminoprop-1-enyl]-N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-1,3-dimethylcyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 162375974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).