[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium

C30H40N7O2+ — CID 153340875

IUPAC[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium
SMILESC=CCNC(=O)C1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(C)[NH2+]c1ccc2c(c1)[C@@](C)(O)CC2
InChIInChI=1S/C30H39N7O2/c1-5-14-31-27(38)26-20-32-28(33-22-8-10-24(11-9-22)37-17-15-36(4)16-18-37)35-30(26,3)34-23-7-6-21-12-13-29(2,39)25(21)19-23/h5-11,19-20,34,39H,1,12-18H2,2-4H3,(H,31,38)(H2,32,33,35)/p+1/t29-,30?/m0/s1
InChIKeyQEFDTNZEWQFMKR-UFXYQILXSA-O
MW530.70 g/mol
LogP1.76
Rot. Bonds7

About [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium

[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium (PubChem CID 153340875) has the molecular formula C30H40N7O2+ and a molecular weight of 530.70 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium
PubChem CID153340875
Molecular FormulaC30H40N7O2+
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium
SMILESC=CCNC(=O)C1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(C)[NH2+]c1ccc2c(c1)[C@@](C)(O)CC2
InChIInChI=1S/C30H39N7O2/c1-5-14-31-27(38)26-20-32-28(33-22-8-10-24(11-9-22)37-17-15-36(4)16-18-37)35-30(26,3)34-23-7-6-21-12-13-29(2,39)25(21)19-23/h5-11,19-20,34,39H,1,12-18H2,2-4H3,(H,31,38)(H2,32,33,35)/p+1/t29-,30?/m0/s1
InChIKeyQEFDTNZEWQFMKR-UFXYQILXSA-O
XLogP1.76
TPSA108.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101872
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-(4-methylpiperazin-1-yl)-N-prop-2-enylpyridine-2-carboxamide
CID 109202089
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-[(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
4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide
CID 155204475
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-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 170284798
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
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium?
The IUPAC name of [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium (CID 153340875) is [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium.
What is the SMILES notation for [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium?
The canonical SMILES for [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium is C=CCNC(=O)C1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(C)[NH2+]c1ccc2c(c1)[C@@](C)(O)CC2.
What is the InChIKey of [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium?
The InChIKey is QEFDTNZEWQFMKR-UFXYQILXSA-O. The full InChI is InChI=1S/C30H39N7O2/c1-5-14-31-27(38)26-20-32-28(33-22-8-10-24(11-9-22)37-17-15-36(4)16-18-37)35-30(26,3)34-23-7-6-21-12-13-29(2,39)25(21)19-23/h5-11,19-20,34,39H,1,12-18H2,2-4H3,(H,31,38)(H2,32,33,35)/p+1/t29-,30?/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium?
[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium has a molecular weight of 530.70 g/mol, XLogP of 1.76, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-(prop-2-enylcarbamoyl)-1H-pyrimidin-4-yl]azanium is sourced from PubChem (CID 153340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).