benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

C29H27N7O2 — CID 18697933

IUPACbenzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(-c3ccnc(Nc4cccc5[nH]ccc45)n3)cn2)CC1
InChIInChI=1S/C29H27N7O2/c37-29(38-20-21-5-2-1-3-6-21)36-17-15-35(16-18-36)27-10-9-22(19-32-27)24-12-14-31-28(33-24)34-26-8-4-7-25-23(26)11-13-30-25/h1-14,19,30H,15-18,20H2,(H,31,33,34)
InChIKeyKUJNOUWDJVMNHH-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.22
Rot. Bonds6

About benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 18697933) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID18697933
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Namebenzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(-c3ccnc(Nc4cccc5[nH]ccc45)n3)cn2)CC1
InChIInChI=1S/C29H27N7O2/c37-29(38-20-21-5-2-1-3-6-21)36-17-15-35(16-18-36)27-10-9-22(19-32-27)24-12-14-31-28(33-24)34-26-8-4-7-25-23(26)11-13-30-25/h1-14,19,30H,15-18,20H2,(H,31,33,34)
InChIKeyKUJNOUWDJVMNHH-UHFFFAOYSA-N
XLogP5.22
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 18697933) is benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(-c3ccnc(Nc4cccc5[nH]ccc45)n3)cn2)CC1.
What is the InChIKey of benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KUJNOUWDJVMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c37-29(38-20-21-5-2-1-3-6-21)36-17-15-35(16-18-36)27-10-9-22(19-32-27)24-12-14-31-28(33-24)34-26-8-4-7-25-23(26)11-13-30-25/h1-14,19,30H,15-18,20H2,(H,31,33,34).
What are the key properties of benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 18697933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).