N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H34FN7O — CID 59381781

IUPACN-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H34FN7O/c1-16-13-20(7-8-22(16)35-11-9-34(2)10-12-35)31-27-29-15-21(28)25(33-27)32-24-18-4-3-17(14-18)23(24)26(36)30-19-5-6-19/h3-4,7-8,13,15,17-19,23-24H,5-6,9-12,14H2,1-2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyQAGGVCWYFWHDDW-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.30
Rot. Bonds7

About N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381781) has the molecular formula C27H34FN7O and a molecular weight of 491.62 g/mol. Its IUPAC name is N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID59381781
Molecular FormulaC27H34FN7O
Molecular Weight491.62 g/mol
Exact Mass491.28
IUPAC NameN-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H34FN7O/c1-16-13-20(7-8-22(16)35-11-9-34(2)10-12-35)31-27-29-15-21(28)25(33-27)32-24-18-4-3-17(14-18)23(24)26(36)30-19-5-6-19/h3-4,7-8,13,15,17-19,23-24H,5-6,9-12,14H2,1-2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyQAGGVCWYFWHDDW-UHFFFAOYSA-N
XLogP3.30
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

benzoic acid;3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66872872
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59381797
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71150842
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 66873221
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764
3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381861
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 59381783

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59381781) is N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is QAGGVCWYFWHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O/c1-16-13-20(7-8-22(16)35-11-9-34(2)10-12-35)31-27-29-15-21(28)25(33-27)32-24-18-4-3-17(14-18)23(24)26(36)30-19-5-6-19/h3-4,7-8,13,15,17-19,23-24H,5-6,9-12,14H2,1-2H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).