N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

C31H39ClN8O3 — CID 10077435

IUPACN-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCCc1cc(Cl)cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(NC(=O)CN4CCN(C)CC4)c3)CC2)c1
InChIInChI=1S/C31H39ClN8O3/c1-3-23-17-25(32)20-26(18-23)35-31(42)40-15-13-39(14-16-40)30-27(5-4-7-34-30)43-22-24-6-8-33-28(19-24)36-29(41)21-38-11-9-37(2)10-12-38/h4-8,17-20H,3,9-16,21-22H2,1-2H3,(H,35,42)(H,33,36,41)
InChIKeyZVMGDRVKBDWPTN-UHFFFAOYSA-N
MW607.16 g/mol
LogP3.81
Rot. Bonds9

About N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 10077435) has the molecular formula C31H39ClN8O3 and a molecular weight of 607.16 g/mol. Its IUPAC name is N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID10077435
Molecular FormulaC31H39ClN8O3
Molecular Weight607.16 g/mol
Exact Mass606.28
IUPAC NameN-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCCc1cc(Cl)cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(NC(=O)CN4CCN(C)CC4)c3)CC2)c1
InChIInChI=1S/C31H39ClN8O3/c1-3-23-17-25(32)20-26(18-23)35-31(42)40-15-13-39(14-16-40)30-27(5-4-7-34-30)43-22-24-6-8-33-28(19-24)36-29(41)21-38-11-9-37(2)10-12-38/h4-8,17-20H,3,9-16,21-22H2,1-2H3,(H,35,42)(H,33,36,41)
InChIKeyZVMGDRVKBDWPTN-UHFFFAOYSA-N
XLogP3.81
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.16
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 10077435) is N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is CCc1cc(Cl)cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(NC(=O)CN4CCN(C)CC4)c3)CC2)c1.
What is the InChIKey of N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is ZVMGDRVKBDWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O3/c1-3-23-17-25(32)20-26(18-23)35-31(42)40-15-13-39(14-16-40)30-27(5-4-7-34-30)43-22-24-6-8-33-28(19-24)36-29(41)21-38-11-9-37(2)10-12-38/h4-8,17-20H,3,9-16,21-22H2,1-2H3,(H,35,42)(H,33,36,41).
What are the key properties of N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 607.16 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-ethylphenyl)-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 10077435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).