1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea

C23H23ClN8O2 — CID 23646821

IUPAC1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCN1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1
InChIInChI=1S/C23H23ClN8O2/c1-31-5-7-32(8-6-31)20-10-21(34-15-16-3-2-4-26-12-16)19(9-18(20)24)29-23(33)30-22-14-27-17(11-25)13-28-22/h2-4,9-10,12-14H,5-8,15H2,1H3,(H2,28,29,30,33)
InChIKeyXSCQIPZGJIMTHZ-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.37
Rot. Bonds6

About 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 23646821) has the molecular formula C23H23ClN8O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID23646821
Molecular FormulaC23H23ClN8O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC Name1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCN1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1
InChIInChI=1S/C23H23ClN8O2/c1-31-5-7-32(8-6-31)20-10-21(34-15-16-3-2-4-26-12-16)19(9-18(20)24)29-23(33)30-22-14-27-17(11-25)13-28-22/h2-4,9-10,12-14H,5-8,15H2,1H3,(H2,28,29,30,33)
InChIKeyXSCQIPZGJIMTHZ-UHFFFAOYSA-N
XLogP3.37
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(5-cyanopyrazin-2-yl)urea
CID 45270354
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CID 22046409
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 76860561
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
5-[[1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101373
2-cyano-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 86720900
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 59158566
N-[5-[2-cyano-5-(pyridin-3-ylmethoxy)-4-pyridinyl]pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 164605667
[4-chloro-2-methyl-5-(pyridin-3-ylmethoxy)phenyl]boronic acid
CID 56776616
N-(5-chloropyrazin-2-yl)-2-pyridin-3-ylacetamide
CID 107595873
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968122
1-(5-chloro-2,4-dimethoxyphenyl)-3-(2-pyridin-3-ylethyl)urea
CID 3497619

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 23646821) is 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea is CN1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1.
What is the InChIKey of 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is XSCQIPZGJIMTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O2/c1-31-5-7-32(8-6-31)20-10-21(34-15-16-3-2-4-26-12-16)19(9-18(20)24)29-23(33)30-22-14-27-17(11-25)13-28-22/h2-4,9-10,12-14H,5-8,15H2,1H3,(H2,28,29,30,33).
What are the key properties of 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 478.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 23646821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).