4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C30H37N9O5 — CID 66836826

IUPAC4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C30H37N9O5/c1-30(2,3)44-29(43)39-10-5-20(6-11-39)27(40)34-22-17-23(35-24(18-22)36-25-19-31-8-9-32-25)21-4-7-33-26(16-21)37-12-14-38(15-13-37)28(41)42/h4,7-9,16-20H,5-6,10-15H2,1-3H3,(H,41,42)(H2,32,34,35,36,40)
InChIKeyNEJCXXPTNJVHKN-UHFFFAOYSA-N
MW603.68 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836826) has the molecular formula C30H37N9O5 and a molecular weight of 603.68 g/mol. Its IUPAC name is 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836826
Molecular FormulaC30H37N9O5
Molecular Weight603.68 g/mol
Exact Mass603.29
IUPAC Name4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C30H37N9O5/c1-30(2,3)44-29(43)39-10-5-20(6-11-39)27(40)34-22-17-23(35-24(18-22)36-25-19-31-8-9-32-25)21-4-7-33-26(16-21)37-12-14-38(15-13-37)28(41)42/h4,7-9,16-20H,5-6,10-15H2,1-3H3,(H,41,42)(H2,32,34,35,36,40)
InChIKeyNEJCXXPTNJVHKN-UHFFFAOYSA-N
XLogP4.06
TPSA166.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Wnt-974
CID 46926973
Gnf6231
CID 46927297
US10251893, Cpd 128
CID 46927133
N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2',3-dimethyl-[2,4'-bipyridin]-5-yl)acetamide
CID 46927217
US10251893, Cpd 166
CID 58447954
2-[5-methyl-6-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 121237481
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]benzamide
CID 66836490
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 67127837
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrimidine-5-carboxamide
CID 67127906
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836826) is 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1.
What is the InChIKey of 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is NEJCXXPTNJVHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O5/c1-30(2,3)44-29(43)39-10-5-20(6-11-39)27(40)34-22-17-23(35-24(18-22)36-25-19-31-8-9-32-25)21-4-7-33-26(16-21)37-12-14-38(15-13-37)28(41)42/h4,7-9,16-20H,5-6,10-15H2,1-3H3,(H,41,42)(H2,32,34,35,36,40).
What are the key properties of 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 603.68 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).