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

C24H35N7O3S — CID 155389935

About 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

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 (PubChem CID 155389935) has the molecular formula C24H35N7O3S and a molecular weight of 501.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155389935
• Molecular Formula: C24H35N7O3S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.25
• IUPAC Name: 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
• SMILES: CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(CC)CC)nc(-c2ccc3[nH]c(CNC)cc3n2)n1
• InChI: InChI=1S/C24H35N7O3S/c1-5-19-15-34-11-10-31(19)23-13-18(16-35(32,33)30(6-2)7-3)27-24(29-23)21-9-8-20-22(28-21)12-17(26-20)14-25-4/h8-9,12-13,19,25-26H,5-7,10-11,14-16H2,1-4H3/t19-/m0/s1
• InChIKey: MZTWCYIOTCMQRC-IBGZPJMESA-N
• XLogP: 2.53
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(CC)CC)nc(-c2ccc3[nH]c(CNC)cc3n2)n1.

What is the InChIKey of 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?

The InChIKey is MZTWCYIOTCMQRC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H35N7O3S/c1-5-19-15-34-11-10-31(19)23-13-18(16-35(32,33)30(6-2)7-3)27-24(29-23)21-9-8-20-22(28-21)12-17(26-20)14-25-4/h8-9,12-13,19,25-26H,5-7,10-11,14-16H2,1-4H3/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 501.66 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155389935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).