tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H27N5O2 — CID 67539196

IUPACtert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCc2c(ncnc2N2CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C17H27N5O2/c1-12-5-6-13-14(20-12)18-11-19-15(13)21-7-9-22(10-8-21)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19,20)/t12-/m0/s1
InChIKeyQDBHGARFLSKQLX-LBPRGKRZSA-N
MW333.44 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 67539196) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID67539196
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nametert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCc2c(ncnc2N2CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C17H27N5O2/c1-12-5-6-13-14(20-12)18-11-19-15(13)21-7-9-22(10-8-21)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19,20)/t12-/m0/s1
InChIKeyQDBHGARFLSKQLX-LBPRGKRZSA-N
XLogP2.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]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 tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 67539196) is tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CCc2c(ncnc2N2CCN(C(=O)OC(C)(C)C)CC2)N1.
What is the InChIKey of tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QDBHGARFLSKQLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12-5-6-13-14(20-12)18-11-19-15(13)21-7-9-22(10-8-21)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7S)-7-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).