(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine

C24H27N5O — CID 45481737

IUPAC(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
SMILESCc1cc(C)c(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)c(C)c1
InChIInChI=1S/C24H27N5O/c1-14-5-15(2)21(16(3)6-14)8-19(25)13-30-20-7-18(10-26-11-20)23-9-22-17(4)28-29-24(22)12-27-23/h5-7,9-12,19H,8,13,25H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyLKGYOMNCBCJAAC-IBGZPJMESA-N
MW401.51 g/mol
LogP4.20
Rot. Bonds6

About (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine

(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine (PubChem CID 45481737) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
PubChem CID45481737
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
SMILESCc1cc(C)c(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)c(C)c1
InChIInChI=1S/C24H27N5O/c1-14-5-15(2)21(16(3)6-14)8-19(25)13-30-20-7-18(10-26-11-20)23-9-22-17(4)28-29-24(22)12-27-23/h5-7,9-12,19H,8,13,25H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyLKGYOMNCBCJAAC-IBGZPJMESA-N
XLogP4.20
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine (CID 45481737) is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine is Cc1cc(C)c(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)c(C)c1.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
The InChIKey is LKGYOMNCBCJAAC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O/c1-14-5-15(2)21(16(3)6-14)8-19(25)13-30-20-7-18(10-26-11-20)23-9-22-17(4)28-29-24(22)12-27-23/h5-7,9-12,19H,8,13,25H2,1-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine has a molecular weight of 401.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine is sourced from PubChem (CID 45481737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).