tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C38H52N8O5 — CID 67128105

IUPACtert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CCCCC1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C38H52N8O5/c1-37(2,3)50-34(47)22-28(20-26-10-8-7-9-11-26)35(48)42-29-23-30(43-31(24-29)44-32-25-39-14-15-40-32)27-12-13-41-33(21-27)45-16-18-46(19-17-45)36(49)51-38(4,5)6/h12-15,21,23-26,28H,7-11,16-20,22H2,1-6H3,(H2,40,42,43,44,48)/t28-/m1/s1
InChIKeyWTVUWJUUUMVQCD-MUUNZHRXSA-N
MW700.89 g/mol
LogP6.99
Rot. Bonds10

About tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128105) has the molecular formula C38H52N8O5 and a molecular weight of 700.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128105
Molecular FormulaC38H52N8O5
Molecular Weight700.89 g/mol
Exact Mass700.41
IUPAC Nametert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H](CC1CCCCC1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C38H52N8O5/c1-37(2,3)50-34(47)22-28(20-26-10-8-7-9-11-26)35(48)42-29-23-30(43-31(24-29)44-32-25-39-14-15-40-32)27-12-13-41-33(21-27)45-16-18-46(19-17-45)36(49)51-38(4,5)6/h12-15,21,23-26,28H,7-11,16-20,22H2,1-6H3,(H2,40,42,43,44,48)/t28-/m1/s1
InChIKeyWTVUWJUUUMVQCD-MUUNZHRXSA-N
XLogP6.99
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128236
tert-butyl 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66836332
4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836671
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 66836904
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
4-[4-[4-(aminomethyl)-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836546
2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87280225
4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836565
tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
CID 46899900
4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67127922
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128105) is tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)C[C@@H](CC1CCCCC1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WTVUWJUUUMVQCD-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H52N8O5/c1-37(2,3)50-34(47)22-28(20-26-10-8-7-9-11-26)35(48)42-29-23-30(43-31(24-29)44-32-25-39-14-15-40-32)27-12-13-41-33(21-27)45-16-18-46(19-17-45)36(49)51-38(4,5)6/h12-15,21,23-26,28H,7-11,16-20,22H2,1-6H3,(H2,40,42,43,44,48)/t28-/m1/s1.
What are the key properties of tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 700.89 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).