N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine

C23H31N5O3S — CID 138688537

IUPACN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCCCC1COCCN1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C23H31N5O3S/c1-4-5-18-14-31-9-8-28(18)23-11-16(15-32(3,29)30)10-21(27-23)20-7-6-19-22(26-20)12-17(25-19)13-24-2/h6-7,10-12,18,24-25H,4-5,8-9,13-15H2,1-3H3
InChIKeyWZZFVDPQOWDMJZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.89
Rot. Bonds8

About N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine

N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine (PubChem CID 138688537) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
PubChem CID138688537
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCCCC1COCCN1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C23H31N5O3S/c1-4-5-18-14-31-9-8-28(18)23-11-16(15-32(3,29)30)10-21(27-23)20-7-6-19-22(26-20)12-17(25-19)13-24-2/h6-7,10-12,18,24-25H,4-5,8-9,13-15H2,1-3H3
InChIKeyWZZFVDPQOWDMJZ-UHFFFAOYSA-N
XLogP2.89
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688414
N-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 172710996
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688215
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-ethylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688216
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 142605100
N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 142605112
N,N-diethyl-1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]methanesulfonamide
CID 155389935
N-methyl-1-[5-[4-(2-methylsulfonylpropan-2-yl)-6-morpholin-4-yl-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 159244890
(5S)-5-ethyl-4-[4-(methylsulfonylmethyl)-6-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
CID 155401602
(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
CID 155388388
tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945823
[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine (CID 138688537) is N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is CCCC1COCCN1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CNC)cc3n2)n1.
What is the InChIKey of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The InChIKey is WZZFVDPQOWDMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-4-5-18-14-31-9-8-28(18)23-11-16(15-32(3,29)30)10-21(27-23)20-7-6-19-22(26-20)12-17(25-19)13-24-2/h6-7,10-12,18,24-25H,4-5,8-9,13-15H2,1-3H3.
What are the key properties of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine has a molecular weight of 457.60 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is sourced from PubChem (CID 138688537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).