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

C30H38ClN7O3 — CID 90655433

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1
InChIInChI=1S/C30H38ClN7O3/c1-36-15-17-38(18-16-36)23-9-10-26(27(20-23)40-2)34-30-32-21-25(31)29(35-30)41-24-8-6-7-22(19-24)33-28(39)11-14-37-12-4-3-5-13-37/h6-10,19-21H,3-5,11-18H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeySQVQPFVHUAQBBA-UHFFFAOYSA-N
MW580.13 g/mol
LogP5.24
Rot. Bonds10

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

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide (PubChem CID 90655433) has the molecular formula C30H38ClN7O3 and a molecular weight of 580.13 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
PubChem CID90655433
Molecular FormulaC30H38ClN7O3
Molecular Weight580.13 g/mol
Exact Mass579.27
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1
InChIInChI=1S/C30H38ClN7O3/c1-36-15-17-38(18-16-36)23-9-10-26(27(20-23)40-2)34-30-32-21-25(31)29(35-30)41-24-8-6-7-22(19-24)33-28(39)11-14-37-12-4-3-5-13-37/h6-10,19-21H,3-5,11-18H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeySQVQPFVHUAQBBA-UHFFFAOYSA-N
XLogP5.24
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.13
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
(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
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide (CID 90655433) is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide?
The InChIKey is SQVQPFVHUAQBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O3/c1-36-15-17-38(18-16-36)23-9-10-26(27(20-23)40-2)34-30-32-21-25(31)29(35-30)41-24-8-6-7-22(19-24)33-28(39)11-14-37-12-4-3-5-13-37/h6-10,19-21H,3-5,11-18H2,1-2H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide?
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide has a molecular weight of 580.13 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 90655433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).