N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C23H30ClN7O — CID 167164352

IUPACN-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C23H30ClN7O/c1-3-22(32)28-20-14-18(27-23-25-15-17(24)16-26-23)4-5-21(20)31-8-6-19(7-9-31)30-12-10-29(2)11-13-30/h3-5,14-16,19H,1,6-13H2,2H3,(H,28,32)(H,25,26,27)
InChIKeyLVOFKDZXLACHIF-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.21
Rot. Bonds6

About N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 167164352) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID167164352
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC NameN-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C23H30ClN7O/c1-3-22(32)28-20-14-18(27-23-25-15-17(24)16-26-23)4-5-21(20)31-8-6-19(7-9-31)30-12-10-29(2)11-13-30/h3-5,14-16,19H,1,6-13H2,2H3,(H,28,32)(H,25,26,27)
InChIKeyLVOFKDZXLACHIF-UHFFFAOYSA-N
XLogP3.21
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167454990
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 155696059
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
N-[5-[[4-[[(3S,3aS,6aR)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]prop-2-enamide
CID 170370268
N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 167164414
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
N-[4-methoxy-5-[[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178090180
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 167164352) is N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LVOFKDZXLACHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-3-22(32)28-20-14-18(27-23-25-15-17(24)16-26-23)4-5-21(20)31-8-6-19(7-9-31)30-12-10-29(2)11-13-30/h3-5,14-16,19H,1,6-13H2,2H3,(H,28,32)(H,25,26,27).
What are the key properties of N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 455.99 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167164352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).