N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide

C24H26Cl2N6O2 — CID 164615213

IUPACN-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2Cl)c1
InChIInChI=1S/C24H26Cl2N6O2/c1-3-22(33)28-16-5-4-6-18(13-16)34-23-20(26)15-27-24(30-23)29-21-8-7-17(14-19(21)25)32-11-9-31(2)10-12-32/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyHHLDCNJLWHHJKL-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.42
Rot. Bonds7

About N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide

N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide (PubChem CID 164615213) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
PubChem CID164615213
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC NameN-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2Cl)c1
InChIInChI=1S/C24H26Cl2N6O2/c1-3-22(33)28-16-5-4-6-18(13-16)34-23-20(26)15-27-24(30-23)29-21-8-7-17(14-19(21)25)32-11-9-31(2)10-12-32/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyHHLDCNJLWHHJKL-UHFFFAOYSA-N
XLogP5.42
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 160832507

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide?
The IUPAC name of N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide (CID 164615213) is N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide is CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide?
The InChIKey is HHLDCNJLWHHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-3-22(33)28-16-5-4-6-18(13-16)34-23-20(26)15-27-24(30-23)29-21-8-7-17(14-19(21)25)32-11-9-31(2)10-12-32/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide?
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide has a molecular weight of 501.42 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 164615213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).