(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine

C22H30N6O2 — CID 172572800

IUPAC(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@@H](C)CNC)cc12
InChIInChI=1S/C22H30N6O2/c1-6-18-16-11-19(17-13-24-27(5)22(17)30-14(2)12-23-4)25-15(3)21(16)28(26-18)20-9-7-8-10-29-20/h6,11,13-14,20,23H,1,7-10,12H2,2-5H3/t14-,20?/m0/s1
InChIKeyQKQCPKANCFMQLO-PVCZSOGJSA-N
MW410.52 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine

(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine (PubChem CID 172572800) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
PubChem CID172572800
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@@H](C)CNC)cc12
InChIInChI=1S/C22H30N6O2/c1-6-18-16-11-19(17-13-24-27(5)22(17)30-14(2)12-23-4)25-15(3)21(16)28(26-18)20-9-7-8-10-29-20/h6,11,13-14,20,23H,1,7-10,12H2,2-5H3/t14-,20?/m0/s1
InChIKeyQKQCPKANCFMQLO-PVCZSOGJSA-N
XLogP3.47
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The IUPAC name of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine (CID 172572800) is (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine.
What is the SMILES notation for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The canonical SMILES for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@@H](C)CNC)cc12.
What is the InChIKey of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
The InChIKey is QKQCPKANCFMQLO-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-6-18-16-11-19(17-13-24-27(5)22(17)30-14(2)12-23-4)25-15(3)21(16)28(26-18)20-9-7-8-10-29-20/h6,11,13-14,20,23H,1,7-10,12H2,2-5H3/t14-,20?/m0/s1.
What are the key properties of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine?
(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine has a molecular weight of 410.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxy-N-methylpropan-1-amine is sourced from PubChem (CID 172572800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).