N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C31H33FN10O — CID 156731613

About N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 156731613) has the molecular formula C31H33FN10O and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 156731613
• Molecular Formula: C31H33FN10O
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCc1cc(NCCN(C)C)c2c(F)cc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
• InChI: InChI=1S/C31H33FN10O/c1-5-20-11-26(35-7-9-40(2)3)29-24(32)12-22(13-27(29)38-20)43-17-19-10-21(15-34-14-19)42-16-23(25-6-8-41(4)39-25)28-30(33)36-18-37-31(28)42/h6,8,10-16,18H,5,7,9,17H2,1-4H3,(H,35,38)(H2,33,36,37)
• InChIKey: XEWVTOGUUTWXLQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 156731613) is N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CCc1cc(NCCN(C)C)c2c(F)cc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1.

What is the InChIKey of N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is XEWVTOGUUTWXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O/c1-5-20-11-26(35-7-9-40(2)3)29-24(32)12-22(13-27(29)38-20)43-17-19-10-21(15-34-14-19)42-16-23(25-6-8-41(4)39-25)28-30(33)36-18-37-31(28)42/h6,8,10-16,18H,5,7,9,17H2,1-4H3,(H,35,38)(H2,33,36,37).

What are the key properties of N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 580.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 156731613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).