N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

C21H22ClN5O2 — CID 134192014

IUPACN-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILESCn1cc(OCC2CCCCO2)c2c(Cl)cc(Nc3n[nH]c4cccnc34)cc21
InChIInChI=1S/C21H22ClN5O2/c1-27-11-18(29-12-14-5-2-3-8-28-14)19-15(22)9-13(10-17(19)27)24-21-20-16(25-26-21)6-4-7-23-20/h4,6-7,9-11,14H,2-3,5,8,12H2,1H3,(H2,24,25,26)
InChIKeyYLVKDLOAHXRPRM-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.79
Rot. Bonds5

About N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (PubChem CID 134192014) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
PubChem CID134192014
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILESCn1cc(OCC2CCCCO2)c2c(Cl)cc(Nc3n[nH]c4cccnc34)cc21
InChIInChI=1S/C21H22ClN5O2/c1-27-11-18(29-12-14-5-2-3-8-28-14)19-15(22)9-13(10-17(19)27)24-21-20-16(25-26-21)6-4-7-23-20/h4,6-7,9-11,14H,2-3,5,8,12H2,1H3,(H2,24,25,26)
InChIKeyYLVKDLOAHXRPRM-UHFFFAOYSA-N
XLogP4.79
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The IUPAC name of N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (CID 134192014) is N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.
What is the SMILES notation for N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The canonical SMILES for N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is Cn1cc(OCC2CCCCO2)c2c(Cl)cc(Nc3n[nH]c4cccnc34)cc21.
What is the InChIKey of N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The InChIKey is YLVKDLOAHXRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-27-11-18(29-12-14-5-2-3-8-28-14)19-15(22)9-13(10-17(19)27)24-21-20-16(25-26-21)6-4-7-23-20/h4,6-7,9-11,14H,2-3,5,8,12H2,1H3,(H2,24,25,26).
What are the key properties of N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine has a molecular weight of 411.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-methyl-3-(oxan-2-ylmethoxy)indol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is sourced from PubChem (CID 134192014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).