tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C35H47N9O5 — CID 166529555

IUPACtert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCn1cc(-c2ccccn2)nc1CN(C(=O)OC(C)(C)C)c1cc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)nc2c(C3CC3)cnn12
InChIInChI=1S/C35H47N9O5/c1-34(2,3)48-32(46)42-15-13-23(27(45)20-42)17-37-28-16-30(44-31(40-28)24(18-38-44)22-11-12-22)43(33(47)49-35(4,5)6)21-29-39-26(19-41(29)7)25-10-8-9-14-36-25/h8-10,14,16,18-19,22-23,27,45H,11-13,15,17,20-21H2,1-7H3,(H,37,40)/t23-,27+/m1/s1
InChIKeyPMJQPNLQBZIOLF-KCWPFWIISA-N
MW673.82 g/mol
LogP5.37
Rot. Bonds8

About tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 166529555) has the molecular formula C35H47N9O5 and a molecular weight of 673.82 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID166529555
Molecular FormulaC35H47N9O5
Molecular Weight673.82 g/mol
Exact Mass673.37
IUPAC Nametert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCn1cc(-c2ccccn2)nc1CN(C(=O)OC(C)(C)C)c1cc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)nc2c(C3CC3)cnn12
InChIInChI=1S/C35H47N9O5/c1-34(2,3)48-32(46)42-15-13-23(27(45)20-42)17-37-28-16-30(44-31(40-28)24(18-38-44)22-11-12-22)43(33(47)49-35(4,5)6)21-29-39-26(19-41(29)7)25-10-8-9-14-36-25/h8-10,14,16,18-19,22-23,27,45H,11-13,15,17,20-21H2,1-7H3,(H,37,40)/t23-,27+/m1/s1
InChIKeyPMJQPNLQBZIOLF-KCWPFWIISA-N
XLogP5.37
TPSA152.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-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 tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 166529555) is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is Cn1cc(-c2ccccn2)nc1CN(C(=O)OC(C)(C)C)c1cc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)nc2c(C3CC3)cnn12.
What is the InChIKey of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is PMJQPNLQBZIOLF-KCWPFWIISA-N. The full InChI is InChI=1S/C35H47N9O5/c1-34(2,3)48-32(46)42-15-13-23(27(45)20-42)17-37-28-16-30(44-31(40-28)24(18-38-44)22-11-12-22)43(33(47)49-35(4,5)6)21-29-39-26(19-41(29)7)25-10-8-9-14-36-25/h8-10,14,16,18-19,22-23,27,45H,11-13,15,17,20-21H2,1-7H3,(H,37,40)/t23-,27+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 673.82 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 166529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).