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

C28H33N5O2 — CID 45481732

IUPAC(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19-26-13-27(31-16-28(26)33-32-19)22-12-25(15-30-14-22)35-18-23(29)10-21-8-5-9-24(11-21)34-17-20-6-3-2-4-7-20/h5,8-9,11-16,20,23H,2-4,6-7,10,17-18,29H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyXALLNMSDVOREEJ-QHCPKHFHSA-N
MW471.61 g/mol
LogP5.24
Rot. Bonds9

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

(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 45481732) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID45481732
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19-26-13-27(31-16-28(26)33-32-19)22-12-25(15-30-14-22)35-18-23(29)10-21-8-5-9-24(11-21)34-17-20-6-3-2-4-7-20/h5,8-9,11-16,20,23H,2-4,6-7,10,17-18,29H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyXALLNMSDVOREEJ-QHCPKHFHSA-N
XLogP5.24
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 45481732) is (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is XALLNMSDVOREEJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19-26-13-27(31-16-28(26)33-32-19)22-12-25(15-30-14-22)35-18-23(29)10-21-8-5-9-24(11-21)34-17-20-6-3-2-4-7-20/h5,8-9,11-16,20,23H,2-4,6-7,10,17-18,29H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 471.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 45481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).