N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

C28H35N5O2 — CID 54765592

IUPACN-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCCCCC[C@H](O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C28H35N5O2/c1-4-5-6-7-24(34)15-14-23-18-33-25(17-30-27(33)26(31-23)29-16-19(2)3)20-8-10-21(11-9-20)28(35)32-22-12-13-22/h8-11,17-19,22,24,34H,4-7,12-13,16H2,1-3H3,(H,29,31)(H,32,35)/t24-/m0/s1
InChIKeyQHVPTEROMDCLGB-DEOSSOPVSA-N
MW473.62 g/mol
LogP4.65
Rot. Bonds10

About N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 54765592) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID54765592
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC NameN-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCCCCC[C@H](O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C28H35N5O2/c1-4-5-6-7-24(34)15-14-23-18-33-25(17-30-27(33)26(31-23)29-16-19(2)3)20-8-10-21(11-9-20)28(35)32-22-12-13-22/h8-11,17-19,22,24,34H,4-7,12-13,16H2,1-3H3,(H,29,31)(H,32,35)/t24-/m0/s1
InChIKeyQHVPTEROMDCLGB-DEOSSOPVSA-N
XLogP4.65
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxybut-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 54767663
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
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-(4-ethenylphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57407262
N-cyclopropyl-4-[6-(3-hydroxypropyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 90123415
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
4-[6-cyclohex-3-en-1-yl-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 57406874
2-[3-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]acetic acid
CID 57382783
N-cyclopropyl-4-[8-(2-methylpropylamino)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57382318

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 54765592) is N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is CCCCC[C@H](O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1.
What is the InChIKey of N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is QHVPTEROMDCLGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-4-5-6-7-24(34)15-14-23-18-33-25(17-30-27(33)26(31-23)29-16-19(2)3)20-8-10-21(11-9-20)28(35)32-22-12-13-22/h8-11,17-19,22,24,34H,4-7,12-13,16H2,1-3H3,(H,29,31)(H,32,35)/t24-/m0/s1.
What are the key properties of N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 473.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[(3S)-3-hydroxyoct-1-ynyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 54765592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).