methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate

C27H31N5O3 — CID 54765593

IUPACmethyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C27H31N5O3/c1-18(2)15-28-25-26-29-16-23(19-9-11-20(12-10-19)27(34)31-21-13-14-21)32(26)17-22(30-25)7-5-4-6-8-24(33)35-3/h9-12,16-18,21H,4,6,8,13-15H2,1-3H3,(H,28,30)(H,31,34)
InChIKeyUSQBFIZCNSURRO-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.05
Rot. Bonds9

About methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate

methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate (PubChem CID 54765593) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate
PubChem CID54765593
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namemethyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C27H31N5O3/c1-18(2)15-28-25-26-29-16-23(19-9-11-20(12-10-19)27(34)31-21-13-14-21)32(26)17-22(30-25)7-5-4-6-8-24(33)35-3/h9-12,16-18,21H,4,6,8,13-15H2,1-3H3,(H,28,30)(H,31,34)
InChIKeyUSQBFIZCNSURRO-UHFFFAOYSA-N
XLogP4.05
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(4-hydroxybut-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 54767493
6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid
CID 118387181
N-cyclopropyl-4-[6-(3-hydroxybut-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 54767663
N-cyclopropyl-4-[6-[(3R)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 122164748
N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 54765592
N-cyclopropyl-4-[6-(3-hydroxypropyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 90123415
N-cyclopropyl-4-[6-(4-ethenylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57407262
N-cyclopropyl-4-[6-[3-(methoxymethyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57406684
4-[6-cyclohex-3-en-1-yl-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 57406874
N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 67976869
2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 90256484
pyridin-2-yl N-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]carbamate
CID 118377710

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate (CID 54765593) is methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate is COC(=O)CCCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1.
What is the InChIKey of methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate?
The InChIKey is USQBFIZCNSURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18(2)15-28-25-26-29-16-23(19-9-11-20(12-10-19)27(34)31-21-13-14-21)32(26)17-22(30-25)7-5-4-6-8-24(33)35-3/h9-12,16-18,21H,4,6,8,13-15H2,1-3H3,(H,28,30)(H,31,34).
What are the key properties of methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate?
methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate has a molecular weight of 473.58 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate is sourced from PubChem (CID 54765593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).