4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine

C28H32FN7O — CID 140533459

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine (PubChem CID 140533459) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine
• PubChem CID: 140533459
• Molecular Formula: C28H32FN7O
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine
• SMILES: C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(OCCN3CCCC3)cc2n1)c1ccc(F)cc1
• InChI: InChI=1S/C28H32FN7O/c1-18(19-6-8-21(29)9-7-19)30-28-31-25-16-22(37-15-14-36-12-2-3-13-36)10-11-23(25)27(33-28)32-26-17-24(34-35-26)20-4-5-20/h6-11,16-18,20H,2-5,12-15H2,1H3,(H3,30,31,32,33,34,35)/t18-/m0/s1
• InChIKey: NZFVUWRPBPETEI-SFHVURJKSA-N
• XLogP: 5.76
• TPSA: 90.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine?

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine (CID 140533459) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine.

What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine?

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(OCCN3CCCC3)cc2n1)c1ccc(F)cc1.

What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine?

The InChIKey is NZFVUWRPBPETEI-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-18(19-6-8-21(29)9-7-19)30-28-31-25-16-22(37-15-14-36-12-2-3-13-36)10-11-23(25)27(33-28)32-26-17-24(34-35-26)20-4-5-20/h6-11,16-18,20H,2-5,12-15H2,1H3,(H3,30,31,32,33,34,35)/t18-/m0/s1.

What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine?

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine has a molecular weight of 501.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(2-pyrrolidin-1-ylethoxy)quinazoline-2,4-diamine is sourced from PubChem (CID 140533459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).