5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide

C16H17BrN6O — CID 126664684

IUPAC5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide
SMILESC[C@H](N)CNc1cnc(C(N)=O)c(-c2cc3cc(Br)ccc3[nH]2)n1
InChIInChI=1S/C16H17BrN6O/c1-8(18)6-20-13-7-21-15(16(19)24)14(23-13)12-5-9-4-10(17)2-3-11(9)22-12/h2-5,7-8,22H,6,18H2,1H3,(H2,19,24)(H,20,23)/t8-/m0/s1
InChIKeyFHHCQRNKQFEKSA-QMMMGPOBSA-N
MW389.26 g/mol
LogP2.25
Rot. Bonds5

About 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide

5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide (PubChem CID 126664684) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide
PubChem CID126664684
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide
SMILESC[C@H](N)CNc1cnc(C(N)=O)c(-c2cc3cc(Br)ccc3[nH]2)n1
InChIInChI=1S/C16H17BrN6O/c1-8(18)6-20-13-7-21-15(16(19)24)14(23-13)12-5-9-4-10(17)2-3-11(9)22-12/h2-5,7-8,22H,6,18H2,1H3,(H2,19,24)(H,20,23)/t8-/m0/s1
InChIKeyFHHCQRNKQFEKSA-QMMMGPOBSA-N
XLogP2.25
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide (CID 126664684) is 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide is C[C@H](N)CNc1cnc(C(N)=O)c(-c2cc3cc(Br)ccc3[nH]2)n1.
What is the InChIKey of 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide?
The InChIKey is FHHCQRNKQFEKSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H17BrN6O/c1-8(18)6-20-13-7-21-15(16(19)24)14(23-13)12-5-9-4-10(17)2-3-11(9)22-12/h2-5,7-8,22H,6,18H2,1H3,(H2,19,24)(H,20,23)/t8-/m0/s1.
What are the key properties of 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide?
5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide has a molecular weight of 389.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-aminopropyl]amino]-3-(5-bromo-1H-indol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 126664684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).