N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H27N5O3S — CID 76811860

IUPACN-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(CO)NC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C21H27N5O3S/c1-11(10-27)24-20(29)16-7-6-15(30-16)14-9-23-18-17(26-14)13(8-22-18)19(28)25-12(2)21(3,4)5/h6-9,11-12,27H,10H2,1-5H3,(H,22,23)(H,24,29)(H,25,28)
InChIKeyPNWRCXNFFYIHPY-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.96
Rot. Bonds6

About N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 76811860) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID76811860
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(CO)NC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C21H27N5O3S/c1-11(10-27)24-20(29)16-7-6-15(30-16)14-9-23-18-17(26-14)13(8-22-18)19(28)25-12(2)21(3,4)5/h6-9,11-12,27H,10H2,1-5H3,(H,22,23)(H,24,29)(H,25,28)
InChIKeyPNWRCXNFFYIHPY-UHFFFAOYSA-N
XLogP2.96
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811934
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 140571169
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522186
N-(3,3-dimethylbutan-2-yl)-2-[5-(pyridin-4-ylmethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811977
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522313
2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522353
2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811846
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522123
N-(3,3-dimethylbutan-2-yl)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123805523
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 148882126
1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
CID 58522157
2-[5-(4-cyanopiperidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811877

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 76811860) is N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)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-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(CO)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-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PNWRCXNFFYIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-11(10-27)24-20(29)16-7-6-15(30-16)14-9-23-18-17(26-14)13(8-22-18)19(28)25-12(2)21(3,4)5/h6-9,11-12,27H,10H2,1-5H3,(H,22,23)(H,24,29)(H,25,28).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 76811860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).