acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate

C24H30ClN7O4 — CID 158529541

IUPACacetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
SMILESCC(=O)O.COC(=O)c1cccc(/N=C(\NC#N)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C
InChIInChI=1S/C22H26ClN7O2.C2H4O2/c1-14(2)18-12-29(19-8-9-25-21(23)28-19)10-11-30(18)22(26-13-24)27-17-7-5-6-16(15(17)3)20(31)32-4;1-2(3)4/h5-9,14,18H,10-12H2,1-4H3,(H,26,27);1H3,(H,3,4)
InChIKeyCNFROBUMOCLYPE-UHFFFAOYSA-N
MW516.00 g/mol
LogP3.22
Rot. Bonds4

About acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate

acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate (PubChem CID 158529541) has the molecular formula C24H30ClN7O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameacetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
PubChem CID158529541
Molecular FormulaC24H30ClN7O4
Molecular Weight516.00 g/mol
Exact Mass515.20
IUPAC Nameacetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
SMILESCC(=O)O.COC(=O)c1cccc(/N=C(\NC#N)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C
InChIInChI=1S/C22H26ClN7O2.C2H4O2/c1-14(2)18-12-29(19-8-9-25-21(23)28-19)10-11-30(18)22(26-13-24)27-17-7-5-6-16(15(17)3)20(31)32-4;1-2(3)4/h5-9,14,18H,10-12H2,1-4H3,(H,26,27);1H3,(H,3,4)
InChIKeyCNFROBUMOCLYPE-UHFFFAOYSA-N
XLogP3.22
TPSA144.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate
CID 59690206
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
4-(2-chloropyrimidin-4-yl)-N-(2,6-dimethylphenyl)-2-propan-2-ylpiperazine-1-carboxamide
CID 59690655
N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690211
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
CID 72715390
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690554
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide
CID 59689869

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate?
The IUPAC name of acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate (CID 158529541) is acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate.
What is the SMILES notation for acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate?
The canonical SMILES for acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate is CC(=O)O.COC(=O)c1cccc(/N=C(\NC#N)N2CCN(c3ccnc(Cl)n3)CC2C(C)C)c1C.
What is the InChIKey of acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate?
The InChIKey is CNFROBUMOCLYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2.C2H4O2/c1-14(2)18-12-29(19-8-9-25-21(23)28-19)10-11-30(18)22(26-13-24)27-17-7-5-6-16(15(17)3)20(31)32-4;1-2(3)4/h5-9,14,18H,10-12H2,1-4H3,(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate?
acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate has a molecular weight of 516.00 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate is sourced from PubChem (CID 158529541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).