methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate

C30H26N4O2 — CID 130214234

IUPACmethyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12
InChIInChI=1S/C30H26N4O2/c1-36-30(35)27-13-12-26(24-4-2-3-5-25(24)27)28-16-32-34-18-21(15-31-29(28)34)20-7-10-22(11-8-20)33-17-19-6-9-23(33)14-19/h2-5,7-8,10-13,15-16,18-19,23H,6,9,14,17H2,1H3/t19-,23+/m0/s1
InChIKeyNQMGUROYYIMYFU-WMZHIEFXSA-N
MW474.56 g/mol
LogP5.99
Rot. Bonds4

About methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate

methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate (PubChem CID 130214234) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate
PubChem CID130214234
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Namemethyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12
InChIInChI=1S/C30H26N4O2/c1-36-30(35)27-13-12-26(24-4-2-3-5-25(24)27)28-16-32-34-18-21(15-31-29(28)34)20-7-10-22(11-8-20)33-17-19-6-9-23(33)14-19/h2-5,7-8,10-13,15-16,18-19,23H,6,9,14,17H2,1H3/t19-,23+/m0/s1
InChIKeyNQMGUROYYIMYFU-WMZHIEFXSA-N
XLogP5.99
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate (CID 130214234) is methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12.
What is the InChIKey of methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate?
The InChIKey is NQMGUROYYIMYFU-WMZHIEFXSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-36-30(35)27-13-12-26(24-4-2-3-5-25(24)27)28-16-32-34-18-21(15-31-29(28)34)20-7-10-22(11-8-20)33-17-19-6-9-23(33)14-19/h2-5,7-8,10-13,15-16,18-19,23H,6,9,14,17H2,1H3/t19-,23+/m0/s1.
What are the key properties of methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate?
methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 130214234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).