methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C20H23N7O3 — CID 11996023

IUPACmethyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C)[nH]n2)c2cccc(OC)c2n1
InChIInChI=1S/C20H23N7O3/c1-11-7-16(25-24-11)21-18-14-5-4-6-15(29-2)17(14)22-19(23-18)26-9-13-8-12(26)10-27(13)20(28)30-3/h4-7,12-13H,8-10H2,1-3H3,(H2,21,22,23,24,25)/t12-,13-/m0/s1
InChIKeyDCUGATPGVKYXQE-STQMWFEESA-N
MW409.45 g/mol
LogP2.44
Rot. Bonds4

About methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11996023) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11996023
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Namemethyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C)[nH]n2)c2cccc(OC)c2n1
InChIInChI=1S/C20H23N7O3/c1-11-7-16(25-24-11)21-18-14-5-4-6-15(29-2)17(14)22-19(23-18)26-9-13-8-12(26)10-27(13)20(28)30-3/h4-7,12-13H,8-10H2,1-3H3,(H2,21,22,23,24,25)/t12-,13-/m0/s1
InChIKeyDCUGATPGVKYXQE-STQMWFEESA-N
XLogP2.44
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 11996023) is methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C)[nH]n2)c2cccc(OC)c2n1.
What is the InChIKey of methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DCUGATPGVKYXQE-STQMWFEESA-N. The full InChI is InChI=1S/C20H23N7O3/c1-11-7-16(25-24-11)21-18-14-5-4-6-15(29-2)17(14)22-19(23-18)26-9-13-8-12(26)10-27(13)20(28)30-3/h4-7,12-13H,8-10H2,1-3H3,(H2,21,22,23,24,25)/t12-,13-/m0/s1.
What are the key properties of methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-5-[8-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11996023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).