5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C48H57Cl3N14O2 — CID 159886315

IUPAC5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12
InChIInChI=1S/C24H28ClN7O.C21H26ClN7.C3H3ClO/c1-2-22(33)31-12-10-30(11-13-31)18-7-5-6-17(14-18)28-24-27-15-19(25)23(29-24)20-16-26-21-8-3-4-9-32(20)21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2-3(4)5/h2-4,8-9,15-18H,1,5-7,10-14H2,(H,27,28,29);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);2H,1H2/t17-,18+;15-,16+;/m11./s1
InChIKeyNUEJSWLYAIZZGC-UOWJNTBASA-N
MW968.44 g/mol
LogP7.51
Rot. Bonds10

About 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 159886315) has the molecular formula C48H57Cl3N14O2 and a molecular weight of 968.44 g/mol. Its IUPAC name is 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Name5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID159886315
Molecular FormulaC48H57Cl3N14O2
Molecular Weight968.44 g/mol
Exact Mass966.39
IUPAC Name5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12
InChIInChI=1S/C24H28ClN7O.C21H26ClN7.C3H3ClO/c1-2-22(33)31-12-10-30(11-13-31)18-7-5-6-17(14-18)28-24-27-15-19(25)23(29-24)20-16-26-21-8-3-4-9-32(20)21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2-3(4)5/h2-4,8-9,15-18H,1,5-7,10-14H2,(H,27,28,29);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);2H,1H2/t17-,18+;15-,16+;/m11./s1
InChIKeyNUEJSWLYAIZZGC-UOWJNTBASA-N
XLogP7.51
TPSA166.11 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.44
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 159886315) is 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.
What is the InChIKey of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is NUEJSWLYAIZZGC-UOWJNTBASA-N. The full InChI is InChI=1S/C24H28ClN7O.C21H26ClN7.C3H3ClO/c1-2-22(33)31-12-10-30(11-13-31)18-7-5-6-17(14-18)28-24-27-15-19(25)23(29-24)20-16-26-21-8-3-4-9-32(20)21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2-3(4)5/h2-4,8-9,15-18H,1,5-7,10-14H2,(H,27,28,29);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);2H,1H2/t17-,18+;15-,16+;/m11./s1.
What are the key properties of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 968.44 g/mol, XLogP of 7.51, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;1-[4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 159886315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).