7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane

C31H35N7O2S — CID 167673069

About 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane

7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane (PubChem CID 167673069) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane.

Molecular Properties

• Compound Name: 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane
• PubChem CID: 167673069
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane
• SMILES: CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1.S
• InChI: InChI=1S/C31H33N7O2.H2S/c1-3-20-12-27(37(2)21-6-7-21)24-9-8-23(13-26(24)36-20)40-17-19-11-22(15-33-14-19)38-16-25(28-5-4-10-39-28)29-30(32)34-18-35-31(29)38;/h8-9,11-16,18,21,28H,3-7,10,17H2,1-2H3,(H2,32,34,35);1H2/t28-;/m0./s1
• InChIKey: UKIRLMFKULQCQW-JCOPYZAKSA-N
• XLogP: 5.65
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane?

The IUPAC name of 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane (CID 167673069) is 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane.

What is the SMILES notation for 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane?

The canonical SMILES for 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane is CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1.S.

What is the InChIKey of 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane?

The InChIKey is UKIRLMFKULQCQW-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H33N7O2.H2S/c1-3-20-12-27(37(2)21-6-7-21)24-9-8-23(13-26(24)36-20)40-17-19-11-22(15-33-14-19)38-16-25(28-5-4-10-39-28)29-30(32)34-18-35-31(29)38;/h8-9,11-16,18,21,28H,3-7,10,17H2,1-2H3,(H2,32,34,35);1H2/t28-;/m0./s1.

What are the key properties of 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane?

7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane has a molecular weight of 569.74 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-cyclopropyl-2-ethyl-N-methylquinolin-4-amine;sulfane is sourced from PubChem (CID 167673069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).