(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

C24H27ClFN7O — CID 162748600

IUPAC(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5cc(F)c(Cl)cc5N)CC4)ncnc3c2)CC1
InChIInChI=1S/C24H27ClFN7O/c1-31-6-8-32(9-7-31)16-10-21-23(28-13-16)22(30-14-29-21)15-2-4-33(5-3-15)24(34)17-11-19(26)18(25)12-20(17)27/h10-15H,2-9,27H2,1H3
InChIKeyVMSNZSJMDLRJFH-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.17
Rot. Bonds3

About (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748600) has the molecular formula C24H27ClFN7O and a molecular weight of 483.98 g/mol. Its IUPAC name is (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID162748600
Molecular FormulaC24H27ClFN7O
Molecular Weight483.98 g/mol
Exact Mass483.19
IUPAC Name(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5cc(F)c(Cl)cc5N)CC4)ncnc3c2)CC1
InChIInChI=1S/C24H27ClFN7O/c1-31-6-8-32(9-7-31)16-10-21-23(28-13-16)22(30-14-29-21)15-2-4-33(5-3-15)24(34)17-11-19(26)18(25)12-20(17)27/h10-15H,2-9,27H2,1H3
InChIKeyVMSNZSJMDLRJFH-UHFFFAOYSA-N
XLogP3.17
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287572
2-[2-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 154632928
4-(1-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-phenyl}-2-dimethylamino-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869518
5-chloro-N-[4-(5-fluoroquinazolin-4-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117903015
(4-chlorophenyl)-[4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 71455843
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 134137974
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 134139702
4-fluoro-N-[(1R)-1-(5-pyrimidin-2-yl-7,8-dihydro-6H-1,5-naphthyridin-2-yl)ethyl]benzamide
CID 162651892
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166628391
[6-[[4-(2,3-Dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166633796
3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]-N-propylbenzamide
CID 149701424
[3-[2-[2-[(6-Chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone
CID 150489345

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 162748600) is (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5cc(F)c(Cl)cc5N)CC4)ncnc3c2)CC1.
What is the InChIKey of (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is VMSNZSJMDLRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O/c1-31-6-8-32(9-7-31)16-10-21-23(28-13-16)22(30-14-29-21)15-2-4-33(5-3-15)24(34)17-11-19(26)18(25)12-20(17)27/h10-15H,2-9,27H2,1H3.
What are the key properties of (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
(2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 483.98 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-chloro-5-fluorophenyl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).