3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide

C32H29N5O — CID 68651663

IUPAC3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C32H29N5O/c33-31-30(32(38)36-19-22-12-13-23-7-1-2-9-25(23)16-22)37-29(20-35-31)26-10-5-6-21(17-26)18-34-28-15-14-24-8-3-4-11-27(24)28/h1-13,16-17,20,28,34H,14-15,18-19H2,(H2,33,35)(H,36,38)/t28-/m0/s1
InChIKeyBTZVXYXERISCBG-NDEPHWFRSA-N
MW499.62 g/mol
LogP5.59
Rot. Bonds7

About 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide

3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide (PubChem CID 68651663) has the molecular formula C32H29N5O and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide
PubChem CID68651663
Molecular FormulaC32H29N5O
Molecular Weight499.62 g/mol
Exact Mass499.24
IUPAC Name3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C32H29N5O/c33-31-30(32(38)36-19-22-12-13-23-7-1-2-9-25(23)16-22)37-29(20-35-31)26-10-5-6-21(17-26)18-34-28-15-14-24-8-3-4-11-27(24)28/h1-13,16-17,20,28,34H,14-15,18-19H2,(H2,33,35)(H,36,38)/t28-/m0/s1
InChIKeyBTZVXYXERISCBG-NDEPHWFRSA-N
XLogP5.59
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide
CID 68651636
3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68652004
3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide
CID 68651178
3-amino-6-[3-[[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 58710570
5-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrazin-2-amine
CID 68651031
5-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-amine
CID 68651358
3-amino-6-[3-[(1S)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68653801
(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 68650377
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
3-amino-N-methyl-6-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]pyrazine-2-carboxamide
CID 68651908
3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 68651901
3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68650505

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide (CID 68651663) is 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide is Nc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide?
The InChIKey is BTZVXYXERISCBG-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N5O/c33-31-30(32(38)36-19-22-12-13-23-7-1-2-9-25(23)16-22)37-29(20-35-31)26-10-5-6-21(17-26)18-34-28-15-14-24-8-3-4-11-27(24)28/h1-13,16-17,20,28,34H,14-15,18-19H2,(H2,33,35)(H,36,38)/t28-/m0/s1.
What are the key properties of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide?
3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 68651663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).