tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C21H26N8O2 — CID 69078668

IUPACtert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCc1cc(Nc2nc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc3ncccc23)n[nH]1
InChIInChI=1S/C21H26N8O2/c1-11-8-15(28-27-11)23-18-12-6-5-7-22-17(12)25-19(26-18)29-9-13-14(10-29)16(13)24-20(30)31-21(2,3)4/h5-8,13-14,16H,9-10H2,1-4H3,(H,24,30)(H2,22,23,25,26,27,28)/t13-,14+,16?
InChIKeyNXEPYYLIQKALQI-MZBDJJRSSA-N
MW422.49 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 69078668) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID69078668
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Nametert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCc1cc(Nc2nc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc3ncccc23)n[nH]1
InChIInChI=1S/C21H26N8O2/c1-11-8-15(28-27-11)23-18-12-6-5-7-22-17(12)25-19(26-18)29-9-13-14(10-29)16(13)24-20(30)31-21(2,3)4/h5-8,13-14,16H,9-10H2,1-4H3,(H,24,30)(H2,22,23,25,26,27,28)/t13-,14+,16?
InChIKeyNXEPYYLIQKALQI-MZBDJJRSSA-N
XLogP2.76
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 69078668) is tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is Cc1cc(Nc2nc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc3ncccc23)n[nH]1.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is NXEPYYLIQKALQI-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-11-8-15(28-27-11)23-18-12-6-5-7-22-17(12)25-19(26-18)29-9-13-14(10-29)16(13)24-20(30)31-21(2,3)4/h5-8,13-14,16H,9-10H2,1-4H3,(H,24,30)(H2,22,23,25,26,27,28)/t13-,14+,16?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 69078668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).