3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide

C29H37N5O2 — CID 66689428

IUPAC3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@H](C)CNC(C)(C)C)c1=O
InChIInChI=1S/C29H37N5O2/c1-19-11-12-22(27(35)32-23-13-14-23)17-24(19)34-16-15-30-26(28(34)36)33-25(21-9-7-6-8-10-21)20(2)18-31-29(3,4)5/h6-12,15-17,20,23,25,31H,13-14,18H2,1-5H3,(H,30,33)(H,32,35)/t20-,25-/m1/s1
InChIKeyPBZKYBFALUNZRY-CJFMBICVSA-N
MW487.65 g/mol
LogP4.61
Rot. Bonds9

About 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 66689428) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID66689428
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@H](C)CNC(C)(C)C)c1=O
InChIInChI=1S/C29H37N5O2/c1-19-11-12-22(27(35)32-23-13-14-23)17-24(19)34-16-15-30-26(28(34)36)33-25(21-9-7-6-8-10-21)20(2)18-31-29(3,4)5/h6-12,15-17,20,23,25,31H,13-14,18H2,1-5H3,(H,30,33)(H,32,35)/t20-,25-/m1/s1
InChIKeyPBZKYBFALUNZRY-CJFMBICVSA-N
XLogP4.61
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66685987
N-cyclopropyl-3-[3-[[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689057
N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689075
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094
N-cyclopropyl-4-methyl-3-[3-[[(1R,2R)-2-methyl-1-(3-methylphenyl)-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
CID 66690535
N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66686032
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876
tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate
CID 86669859

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 66689428) is 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@H](C)CNC(C)(C)C)c1=O.
What is the InChIKey of 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is PBZKYBFALUNZRY-CJFMBICVSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-19-11-12-22(27(35)32-23-13-14-23)17-24(19)34-16-15-30-26(28(34)36)33-25(21-9-7-6-8-10-21)20(2)18-31-29(3,4)5/h6-12,15-17,20,23,25,31H,13-14,18H2,1-5H3,(H,30,33)(H,32,35)/t20-,25-/m1/s1.
What are the key properties of 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 487.65 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 66689428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).