N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide

C21H27ClN6O4 — CID 11956094

IUPACN-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
SMILESCc1cnc(NC(=O)Nc2cc(Cl)c(NC(=O)C(C)C)cc2OC[C@@H]2CNCCO2)cn1
InChIInChI=1S/C21H27ClN6O4/c1-12(2)20(29)26-16-7-18(32-11-14-9-23-4-5-31-14)17(6-15(16)22)27-21(30)28-19-10-24-13(3)8-25-19/h6-8,10,12,14,23H,4-5,9,11H2,1-3H3,(H,26,29)(H2,25,27,28,30)/t14-/m0/s1
InChIKeyOLFSZIPILGPZLP-AWEZNQCLSA-N
MW462.94 g/mol
LogP3.04
Rot. Bonds7

About N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide (PubChem CID 11956094) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
PubChem CID11956094
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC NameN-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
SMILESCc1cnc(NC(=O)Nc2cc(Cl)c(NC(=O)C(C)C)cc2OC[C@@H]2CNCCO2)cn1
InChIInChI=1S/C21H27ClN6O4/c1-12(2)20(29)26-16-7-18(32-11-14-9-23-4-5-31-14)17(6-15(16)22)27-21(30)28-19-10-24-13(3)8-25-19/h6-8,10,12,14,23H,4-5,9,11H2,1-3H3,(H,26,29)(H2,25,27,28,30)/t14-/m0/s1
InChIKeyOLFSZIPILGPZLP-AWEZNQCLSA-N
XLogP3.04
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955457
1-(5-methylpyrazin-2-yl)-3-[2-[[(2R)-morpholin-2-yl]methoxy]-5-sulfanylphenyl]urea
CID 143303789
1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956053
1-[5-methoxy-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955977
1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071396
[4-chloro-5-methyl-2-(morpholin-2-ylmethoxy)phenyl]urea
CID 175102122
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071397
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
1-[5-methyl-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956016
1-[4-fluoro-2-(1-piperidin-3-ylethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 22046262
5-methyl-2-N-(5-methylpyrazin-2-yl)-4-N-(morpholin-2-ylmethyl)pyridine-2,4-diamine
CID 118055675

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide (CID 11956094) is N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide is Cc1cnc(NC(=O)Nc2cc(Cl)c(NC(=O)C(C)C)cc2OC[C@@H]2CNCCO2)cn1.
What is the InChIKey of N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide?
The InChIKey is OLFSZIPILGPZLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27ClN6O4/c1-12(2)20(29)26-16-7-18(32-11-14-9-23-4-5-31-14)17(6-15(16)22)27-21(30)28-19-10-24-13(3)8-25-19/h6-8,10,12,14,23H,4-5,9,11H2,1-3H3,(H,26,29)(H2,25,27,28,30)/t14-/m0/s1.
What are the key properties of N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide?
N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide has a molecular weight of 462.94 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide is sourced from PubChem (CID 11956094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).