N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide

C24H31ClFN7O2 — CID 150996560

IUPACN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCN(C)C(=O)C3CCNCC3)n2)ccc1F
InChIInChI=1S/C24H31ClFN7O2/c1-4-21(34)33(3)20-14-17(6-7-19(20)26)30-24-29-15-18(25)22(31-24)28-10-5-13-32(2)23(35)16-8-11-27-12-9-16/h4,6-7,14-16,27H,1,5,8-13H2,2-3H3,(H2,28,29,30,31)
InChIKeyLTFKHNCIEBLCCE-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.42
Rot. Bonds10

About N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide (PubChem CID 150996560) has the molecular formula C24H31ClFN7O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide
PubChem CID150996560
Molecular FormulaC24H31ClFN7O2
Molecular Weight504.01 g/mol
Exact Mass503.22
IUPAC NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCN(C)C(=O)C3CCNCC3)n2)ccc1F
InChIInChI=1S/C24H31ClFN7O2/c1-4-21(34)33(3)20-14-17(6-7-19(20)26)30-24-29-15-18(25)22(31-24)28-10-5-13-32(2)23(35)16-8-11-27-12-9-16/h4,6-7,14-16,27H,1,5,8-13H2,2-3H3,(H2,28,29,30,31)
InChIKeyLTFKHNCIEBLCCE-UHFFFAOYSA-N
XLogP3.42
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-1-methylpiperidine-4-carboxamide
CID 118973617
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,4,6-trifluorobenzamide
CID 118973555
N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
CID 130234163
N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide
CID 130234172
4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 89092411
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide
CID 155579538
N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
CID 175492703
2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 59353681
2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 90863021
4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine
CID 134511930
N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155077033

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide (CID 150996560) is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide is C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCN(C)C(=O)C3CCNCC3)n2)ccc1F.
What is the InChIKey of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is LTFKHNCIEBLCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN7O2/c1-4-21(34)33(3)20-14-17(6-7-19(20)26)30-24-29-15-18(25)22(31-24)28-10-5-13-32(2)23(35)16-8-11-27-12-9-16/h4,6-7,14-16,27H,1,5,8-13H2,2-3H3,(H2,28,29,30,31).
What are the key properties of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide?
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 150996560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).