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

C23H29N5O3S — CID 142605112

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCNCc1cc2nc(-c3cc(C4(S(C)(=O)=O)CC4)cc(N4CCOC[C@@H]4C)n3)ccc2[nH]1
InChIInChI=1S/C23H29N5O3S/c1-15-14-31-9-8-28(15)22-11-16(23(6-7-23)32(3,29)30)10-20(27-22)19-5-4-18-21(26-19)12-17(25-18)13-24-2/h4-5,10-12,15,24-25H,6-9,13-14H2,1-3H3/t15-/m0/s1
InChIKeyJTLFOWKKXAHXBQ-HNNXBMFYSA-N
MW455.58 g/mol
LogP2.60
Rot. Bonds6

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

N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine (PubChem CID 142605112) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
PubChem CID142605112
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCNCc1cc2nc(-c3cc(C4(S(C)(=O)=O)CC4)cc(N4CCOC[C@@H]4C)n3)ccc2[nH]1
InChIInChI=1S/C23H29N5O3S/c1-15-14-31-9-8-28(15)22-11-16(23(6-7-23)32(3,29)30)10-20(27-22)19-5-4-18-21(26-19)12-17(25-18)13-24-2/h4-5,10-12,15,24-25H,6-9,13-14H2,1-3H3/t15-/m0/s1
InChIKeyJTLFOWKKXAHXBQ-HNNXBMFYSA-N
XLogP2.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The IUPAC name of 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) is N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is CNCc1cc2nc(-c3cc(C4(S(C)(=O)=O)CC4)cc(N4CCOC[C@@H]4C)n3)ccc2[nH]1.
What is the InChIKey of N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The InChIKey is JTLFOWKKXAHXBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15-14-31-9-8-28(15)22-11-16(23(6-7-23)32(3,29)30)10-20(27-22)19-5-4-18-21(26-19)12-17(25-18)13-24-2/h4-5,10-12,15,24-25H,6-9,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine has a molecular weight of 455.58 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is sourced from PubChem (CID 142605112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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