6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid

C27H31N5O3 — CID 118387181

IUPAC6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid
SMILESCC(C)CNc1nc(C#CCCC(C)C(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C27H31N5O3/c1-17(2)14-28-24-25-29-15-23(19-8-10-20(11-9-19)26(33)31-21-12-13-21)32(25)16-22(30-24)7-5-4-6-18(3)27(34)35/h8-11,15-18,21H,4,6,12-14H2,1-3H3,(H,28,30)(H,31,33)(H,34,35)
InChIKeySVYJORLSBYCGED-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.21
Rot. Bonds9

About 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid

6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid (PubChem CID 118387181) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid
PubChem CID118387181
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid
SMILESCC(C)CNc1nc(C#CCCC(C)C(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIInChI=1S/C27H31N5O3/c1-17(2)14-28-24-25-29-15-23(19-8-10-20(11-9-19)26(33)31-21-12-13-21)32(25)16-22(30-24)7-5-4-6-18(3)27(34)35/h8-11,15-18,21H,4,6,12-14H2,1-3H3,(H,28,30)(H,31,33)(H,34,35)
InChIKeySVYJORLSBYCGED-UHFFFAOYSA-N
XLogP4.21
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
methyl 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]hex-5-ynoate
CID 54765593
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-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 54765592
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-(3-hydroxypropyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 90123415
2-[3-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]acetic acid
CID 57382783
N-cyclopropyl-4-[6-(4-ethenylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57407262
4-[8-(2-aminopropylamino)-6-phenylimidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 67973384
3-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-N-phenylbenzamide
CID 67972903
4-[6-cyclohex-3-en-1-yl-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 57406874
4-[6-[3-(anilinomethyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 123258800

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid?
The IUPAC name of 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid (CID 118387181) is 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid.
What is the SMILES notation for 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid?
The canonical SMILES for 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid is CC(C)CNc1nc(C#CCCC(C)C(=O)O)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12.
What is the InChIKey of 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid?
The InChIKey is SVYJORLSBYCGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(2)14-28-24-25-29-15-23(19-8-10-20(11-9-19)26(33)31-21-12-13-21)32(25)16-22(30-24)7-5-4-6-18(3)27(34)35/h8-11,15-18,21H,4,6,12-14H2,1-3H3,(H,28,30)(H,31,33)(H,34,35).
What are the key properties of 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid?
6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid has a molecular weight of 473.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]-2-methylhex-5-ynoic acid is sourced from PubChem (CID 118387181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).