[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate

C35H40N8O3 — CID 146277788

IUPAC[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCCN1CCN(c2ccc(-c3ccc(Nc4cc(Nc5ncccc5OC)c(C#N)cn4)c(CC(C)(C)OC(N)=O)c3)cc2)CC1
InChIInChI=1S/C35H40N8O3/c1-5-42-15-17-43(18-16-42)28-11-8-24(9-12-28)25-10-13-29(26(19-25)21-35(2,3)46-34(37)44)40-32-20-30(27(22-36)23-39-32)41-33-31(45-4)7-6-14-38-33/h6-14,19-20,23H,5,15-18,21H2,1-4H3,(H2,37,44)(H2,38,39,40,41)
InChIKeyVEQAGFWPTIANJJ-UHFFFAOYSA-N
MW620.76 g/mol
LogP6.07
Rot. Bonds11

About [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 146277788) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID146277788
Molecular FormulaC35H40N8O3
Molecular Weight620.76 g/mol
Exact Mass620.32
IUPAC Name[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCCN1CCN(c2ccc(-c3ccc(Nc4cc(Nc5ncccc5OC)c(C#N)cn4)c(CC(C)(C)OC(N)=O)c3)cc2)CC1
InChIInChI=1S/C35H40N8O3/c1-5-42-15-17-43(18-16-42)28-11-8-24(9-12-28)25-10-13-29(26(19-25)21-35(2,3)46-34(37)44)40-32-20-30(27(22-36)23-39-32)41-33-31(45-4)7-6-14-38-33/h6-14,19-20,23H,5,15-18,21H2,1-4H3,(H2,37,44)(H2,38,39,40,41)
InChIKeyVEQAGFWPTIANJJ-UHFFFAOYSA-N
XLogP6.07
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate (CID 146277788) is [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate is CCN1CCN(c2ccc(-c3ccc(Nc4cc(Nc5ncccc5OC)c(C#N)cn4)c(CC(C)(C)OC(N)=O)c3)cc2)CC1.
What is the InChIKey of [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is VEQAGFWPTIANJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-5-42-15-17-43(18-16-42)28-11-8-24(9-12-28)25-10-13-29(26(19-25)21-35(2,3)46-34(37)44)40-32-20-30(27(22-36)23-39-32)41-33-31(45-4)7-6-14-38-33/h6-14,19-20,23H,5,15-18,21H2,1-4H3,(H2,37,44)(H2,38,39,40,41).
What are the key properties of [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate?
[1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 620.76 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 146277788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).