[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate

C25H33N9O3 — CID 175381574

IUPAC[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
SMILESCCN1CCN(c2ccc(Nc3ncc(C#N)c(NC4CCN(C(C)=O)CC4)n3)c(OC(N)=O)c2)CC1
InChIInChI=1S/C25H33N9O3/c1-3-32-10-12-34(13-11-32)20-4-5-21(22(14-20)37-24(27)36)30-25-28-16-18(15-26)23(31-25)29-19-6-8-33(9-7-19)17(2)35/h4-5,14,16,19H,3,6-13H2,1-2H3,(H2,27,36)(H2,28,29,30,31)
InChIKeyYTKOOVXOUDNGAA-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.11
Rot. Bonds7

About [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate

[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate (PubChem CID 175381574) has the molecular formula C25H33N9O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate.

Molecular Properties

Compound Name[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
PubChem CID175381574
Molecular FormulaC25H33N9O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
SMILESCCN1CCN(c2ccc(Nc3ncc(C#N)c(NC4CCN(C(C)=O)CC4)n3)c(OC(N)=O)c2)CC1
InChIInChI=1S/C25H33N9O3/c1-3-32-10-12-34(13-11-32)20-4-5-21(22(14-20)37-24(27)36)30-25-28-16-18(15-26)23(31-25)29-19-6-8-33(9-7-19)17(2)35/h4-5,14,16,19H,3,6-13H2,1-2H3,(H2,27,36)(H2,28,29,30,31)
InChIKeyYTKOOVXOUDNGAA-UHFFFAOYSA-N
XLogP2.11
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The IUPAC name of [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate (CID 175381574) is [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate.
What is the SMILES notation for [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The canonical SMILES for [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate is CCN1CCN(c2ccc(Nc3ncc(C#N)c(NC4CCN(C(C)=O)CC4)n3)c(OC(N)=O)c2)CC1.
What is the InChIKey of [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The InChIKey is YTKOOVXOUDNGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O3/c1-3-32-10-12-34(13-11-32)20-4-5-21(22(14-20)37-24(27)36)30-25-28-16-18(15-26)23(31-25)29-19-6-8-33(9-7-19)17(2)35/h4-5,14,16,19H,3,6-13H2,1-2H3,(H2,27,36)(H2,28,29,30,31).
What are the key properties of [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate has a molecular weight of 507.60 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate is sourced from PubChem (CID 175381574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).