tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C32H33ClFN9O4 — CID 170560272

About tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 170560272) has the molecular formula C32H33ClFN9O4 and a molecular weight of 662.13 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 170560272
• Molecular Formula: C32H33ClFN9O4
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.23
• IUPAC Name: tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1nc(-c2cc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3cc(NC(=O)c4ncc(Cl)cc4F)ccc23)c2c(n1)c(C)nn2C
• InChI: InChI=1S/C32H33ClFN9O4/c1-15-25-28(43(8)41-15)26(37-17(3)36-25)21-13-24(40-29(44)16(2)42(7)31(46)47-32(4,5)6)39-23-12-19(9-10-20(21)23)38-30(45)27-22(34)11-18(33)14-35-27/h9-14,16H,1-8H3,(H,38,45)(H,39,40,44)
• InChIKey: CBVAAAODXAWEOV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 157.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 170560272) is tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1nc(-c2cc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3cc(NC(=O)c4ncc(Cl)cc4F)ccc23)c2c(n1)c(C)nn2C.

What is the InChIKey of tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is CBVAAAODXAWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN9O4/c1-15-25-28(43(8)41-15)26(37-17(3)36-25)21-13-24(40-29(44)16(2)42(7)31(46)47-32(4,5)6)39-23-12-19(9-10-20(21)23)38-30(45)27-22(34)11-18(33)14-35-27/h9-14,16H,1-8H3,(H,38,45)(H,39,40,44).

What are the key properties of tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 662.13 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170560272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).