N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H31N7O2S — CID 123266222

IUPACN-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(Cc1cnc[nH]1)NC(O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C24H31N7O2S/c1-13(8-15-9-25-12-28-15)29-23(33)19-7-6-18(34-19)17-11-27-21-20(31-17)16(10-26-21)22(32)30-14(2)24(3,4)5/h6-7,9-14,23,29,33H,8H2,1-5H3,(H,25,28)(H,26,27)(H,30,32)
InChIKeyAKAPQKGUAADBFB-UHFFFAOYSA-N
MW481.63 g/mol
LogP3.79
Rot. Bonds8

About N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123266222) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123266222
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(Cc1cnc[nH]1)NC(O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C24H31N7O2S/c1-13(8-15-9-25-12-28-15)29-23(33)19-7-6-18(34-19)17-11-27-21-20(31-17)16(10-26-21)22(32)30-14(2)24(3,4)5/h6-7,9-14,23,29,33H,8H2,1-5H3,(H,25,28)(H,26,27)(H,30,32)
InChIKeyAKAPQKGUAADBFB-UHFFFAOYSA-N
XLogP3.79
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855677
N-pyrrolidin-3-yl-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855682
N-(3-aminocyclohexyl)-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855875
N-(piperidin-2-ylmethyl)-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855877
N-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856064
2-[5-[(3R)-3-aminopyrrolidin-1-yl]thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856824
2-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856825
2-[5-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856827
N-[(3S)-piperidin-3-yl]-2-(thiophen-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857405
N-[2-(1H-imidazol-5-yl)ethyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855484
N-[3-(1H-imidazol-2-yl)propyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855489
2-[4-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856645

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123266222) is N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(Cc1cnc[nH]1)NC(O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3n2)s1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AKAPQKGUAADBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-13(8-15-9-25-12-28-15)29-23(33)19-7-6-18(34-19)17-11-27-21-20(31-17)16(10-26-21)22(32)30-14(2)24(3,4)5/h6-7,9-14,23,29,33H,8H2,1-5H3,(H,25,28)(H,26,27)(H,30,32).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 3.79, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123266222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).