tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C35H41N11O3 — CID 155572986

IUPACtert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccc(-c6cnn(C7CCN(C(=O)OC(C)(C)C)CC7)c6)cn45)n3)nc2)CC1
InChIInChI=1S/C35H41N11O3/c1-24(47)42-15-17-43(18-16-42)28-6-7-31(37-20-28)41-33-36-12-9-29(40-33)30-21-38-32-8-5-25(22-45(30)32)26-19-39-46(23-26)27-10-13-44(14-11-27)34(48)49-35(2,3)4/h5-9,12,19-23,27H,10-11,13-18H2,1-4H3,(H,36,37,40,41)
InChIKeyHGLGGZBCHGLPNS-UHFFFAOYSA-N
MW663.79 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155572986) has the molecular formula C35H41N11O3 and a molecular weight of 663.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155572986
Molecular FormulaC35H41N11O3
Molecular Weight663.79 g/mol
Exact Mass663.34
IUPAC Nametert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccc(-c6cnn(C7CCN(C(=O)OC(C)(C)C)CC7)c6)cn45)n3)nc2)CC1
InChIInChI=1S/C35H41N11O3/c1-24(47)42-15-17-43(18-16-42)28-6-7-31(37-20-28)41-33-36-12-9-29(40-33)30-21-38-32-8-5-25(22-45(30)32)26-19-39-46(23-26)27-10-13-44(14-11-27)34(48)49-35(2,3)4/h5-9,12,19-23,27H,10-11,13-18H2,1-4H3,(H,36,37,40,41)
InChIKeyHGLGGZBCHGLPNS-UHFFFAOYSA-N
XLogP5.03
TPSA138.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155572986) is tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccc(-c6cnn(C7CCN(C(=O)OC(C)(C)C)CC7)c6)cn45)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HGLGGZBCHGLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11O3/c1-24(47)42-15-17-43(18-16-42)28-6-7-31(37-20-28)41-33-36-12-9-29(40-33)30-21-38-32-8-5-25(22-45(30)32)26-19-39-46(23-26)27-10-13-44(14-11-27)34(48)49-35(2,3)4/h5-9,12,19-23,27H,10-11,13-18H2,1-4H3,(H,36,37,40,41).
What are the key properties of tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 663.79 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155572986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).