1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine

C22H29N9O — CID 138522158

IUPAC1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine
SMILESCCCOc1ncccc1-c1cc(NCc2nnn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C22H29N9O/c1-6-11-32-22-16(9-8-10-23-22)17-12-18(24-13-19-26-29-30(5)28-19)21-20(25-17)15(4)27-31(21)14(3)7-2/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeyDGDYHVXCROBNNK-AWEZNQCLSA-N
MW435.54 g/mol
LogP3.70
Rot. Bonds9

About 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine

1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138522158) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine
PubChem CID138522158
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine
SMILESCCCOc1ncccc1-c1cc(NCc2nnn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC
InChIInChI=1S/C22H29N9O/c1-6-11-32-22-16(9-8-10-23-22)17-12-18(24-13-19-26-29-30(5)28-19)21-20(25-17)15(4)27-31(21)14(3)7-2/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeyDGDYHVXCROBNNK-AWEZNQCLSA-N
XLogP3.70
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine (CID 138522158) is 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine is CCCOc1ncccc1-c1cc(NCc2nnn(C)n2)c2c(n1)c(C)nn2[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is DGDYHVXCROBNNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N9O/c1-6-11-32-22-16(9-8-10-23-22)17-12-18(24-13-19-26-29-30(5)28-19)21-20(25-17)15(4)27-31(21)14(3)7-2/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine?
1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 435.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-5-(2-propoxy-3-pyridinyl)pyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138522158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).