N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine

C20H23N5O — CID 136718027

IUPACN-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESc1ccc(COc2ccc(CNC[C@H]3CNc4ccnn4C3)cc2)nc1
InChIInChI=1S/C20H23N5O/c1-2-9-22-18(3-1)15-26-19-6-4-16(5-7-19)11-21-12-17-13-23-20-8-10-24-25(20)14-17/h1-10,17,21,23H,11-15H2/t17-/m0/s1
InChIKeyCCHWSCZNPMSGJF-KRWDZBQOSA-N
MW349.44 g/mol
LogP2.69
Rot. Bonds7

About N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine

N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine (PubChem CID 136718027) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine.

Molecular Properties

Compound NameN-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
PubChem CID136718027
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESc1ccc(COc2ccc(CNC[C@H]3CNc4ccnn4C3)cc2)nc1
InChIInChI=1S/C20H23N5O/c1-2-9-22-18(3-1)15-26-19-6-4-16(5-7-19)11-21-12-17-13-23-20-8-10-24-25(20)14-17/h1-10,17,21,23H,11-15H2/t17-/m0/s1
InChIKeyCCHWSCZNPMSGJF-KRWDZBQOSA-N
XLogP2.69
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The IUPAC name of N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine (CID 136718027) is N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine.
What is the SMILES notation for N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The canonical SMILES for N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine is c1ccc(COc2ccc(CNC[C@H]3CNc4ccnn4C3)cc2)nc1.
What is the InChIKey of N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The InChIKey is CCHWSCZNPMSGJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-9-22-18(3-1)15-26-19-6-4-16(5-7-19)11-21-12-17-13-23-20-8-10-24-25(20)14-17/h1-10,17,21,23H,11-15H2/t17-/m0/s1.
What are the key properties of N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine has a molecular weight of 349.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine is sourced from PubChem (CID 136718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).