1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine

C26H33N5O3S — CID 138688215

IUPAC1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
SMILESCC[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C26H33N5O3S/c1-3-19-16-34-11-10-31(19)25-13-17(26(8-9-26)35(32,33)20-4-5-20)12-23(30-25)22-7-6-21-24(29-22)14-18(28-21)15-27-2/h6-7,12-14,19-20,27-28H,3-5,8-11,15-16H2,1-2H3/t19-/m0/s1
InChIKeyHYPPTCKXWLCRBB-IBGZPJMESA-N
MW495.65 g/mol
LogP3.53
Rot. Bonds8

About 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine

1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine (PubChem CID 138688215) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
PubChem CID138688215
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
SMILESCC[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C26H33N5O3S/c1-3-19-16-34-11-10-31(19)25-13-17(26(8-9-26)35(32,33)20-4-5-20)12-23(30-25)22-7-6-21-24(29-22)14-18(28-21)15-27-2/h6-7,12-14,19-20,27-28H,3-5,8-11,15-16H2,1-2H3/t19-/m0/s1
InChIKeyHYPPTCKXWLCRBB-IBGZPJMESA-N
XLogP3.53
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine with MolForge

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Related Compounds

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-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 172710996
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
(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
[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
3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
CID 155388377
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537
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
tert-butyl 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]-4-methylsulfonylpiperidine-1-carboxylate
CID 142605132
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
5-ethyl-4-[4-(4-methylsulfonyloxan-4-yl)-6-[2-[tri(propan-2-yl)silyloxymethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
CID 175213314

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine?
The IUPAC name of 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) is 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine is CC[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1.
What is the InChIKey of 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine?
The InChIKey is HYPPTCKXWLCRBB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-19-16-34-11-10-31(19)25-13-17(26(8-9-26)35(32,33)20-4-5-20)12-23(30-25)22-7-6-21-24(29-22)14-18(28-21)15-27-2/h6-7,12-14,19-20,27-28H,3-5,8-11,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine?
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine has a molecular weight of 495.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 138688215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).