3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

C26H27N7O2 — CID 46226135

IUPAC3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCCNc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H27N7O2/c1-3-28-25-22(35-15-19(27)11-17-7-5-4-6-8-17)12-20(24(31-25)18-9-10-34-14-18)21-13-29-26-23(30-21)16(2)32-33-26/h4-10,12-14,19H,3,11,15,27H2,1-2H3,(H,28,31)(H,29,32,33)/t19-/m0/s1
InChIKeyCEKSBBZAKLNEBU-IBGZPJMESA-N
MW469.55 g/mol
LogP4.36
Rot. Bonds9

About 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 46226135) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
PubChem CID46226135
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCCNc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H27N7O2/c1-3-28-25-22(35-15-19(27)11-17-7-5-4-6-8-17)12-20(24(31-25)18-9-10-34-14-18)21-13-29-26-23(30-21)16(2)32-33-26/h4-10,12-14,19H,3,11,15,27H2,1-2H3,(H,28,31)(H,29,32,33)/t19-/m0/s1
InChIKeyCEKSBBZAKLNEBU-IBGZPJMESA-N
XLogP4.36
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The IUPAC name of 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 46226135) is 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The canonical SMILES for 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is CCNc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1.
What is the InChIKey of 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is CEKSBBZAKLNEBU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O2/c1-3-28-25-22(35-15-19(27)11-17-7-5-4-6-8-17)12-20(24(31-25)18-9-10-34-14-18)21-13-29-26-23(30-21)16(2)32-33-26/h4-10,12-14,19H,3,11,15,27H2,1-2H3,(H,28,31)(H,29,32,33)/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 469.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-phenylpropoxy]-N-ethyl-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 46226135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).