4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C26H35N9O — CID 176966928

IUPAC4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1=CN2CCC(C)C2N1
InChIInChI=1S/C26H35N9O/c1-4-10-27-25(36)21-16-28-26(32-23(21)30-22-17-35-11-9-18(2)24(35)31-22)29-19-5-7-20(8-6-19)34-14-12-33(3)13-15-34/h4-8,16-18,24,31H,1,9-15H2,2-3H3,(H,27,36)(H2,28,29,30,32)
InChIKeyKTUYZUQRRJHEOY-UHFFFAOYSA-N
MW489.63 g/mol
LogP2.37
Rot. Bonds8

About 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 176966928) has the molecular formula C26H35N9O and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID176966928
Molecular FormulaC26H35N9O
Molecular Weight489.63 g/mol
Exact Mass489.30
IUPAC Name4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1=CN2CCC(C)C2N1
InChIInChI=1S/C26H35N9O/c1-4-10-27-25(36)21-16-28-26(32-23(21)30-22-17-35-11-9-18(2)24(35)31-22)29-19-5-7-20(8-6-19)34-14-12-33(3)13-15-34/h4-8,16-18,24,31H,1,9-15H2,2-3H3,(H,27,36)(H2,28,29,30,32)
InChIKeyKTUYZUQRRJHEOY-UHFFFAOYSA-N
XLogP2.37
TPSA100.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 139482509
4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524074
2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 166899064
4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 139482282
4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524214
4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 170284798
2-[4-[(2R)-2,4-dimethylpiperazin-1-yl]anilino]-4-[(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 153340989
4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524081
4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 171098604
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 176966928) is 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1=CN2CCC(C)C2N1.
What is the InChIKey of 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is KTUYZUQRRJHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O/c1-4-10-27-25(36)21-16-28-26(32-23(21)30-22-17-35-11-9-18(2)24(35)31-22)29-19-5-7-20(8-6-19)34-14-12-33(3)13-15-34/h4-8,16-18,24,31H,1,9-15H2,2-3H3,(H,27,36)(H2,28,29,30,32).
What are the key properties of 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 176966928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).