4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine

C59H57FN8OS2 — CID 143177765

About 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine

4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine (PubChem CID 143177765) has the molecular formula C59H57FN8OS2 and a molecular weight of 977.29 g/mol. Its IUPAC name is 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
• PubChem CID: 143177765
• Molecular Formula: C59H57FN8OS2
• Molecular Weight: 977.29 g/mol
• Exact Mass: 976.41
• IUPAC Name: 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
• SMILES: COCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(CF)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5ccccc5n4)c3)ccc2n1
• InChI: InChI=1S/C59H57FN8OS2/c1-38(2)46-21-9-11-23-49(46)64-56-47-22-10-12-24-50(47)65-58(67-56)61-36-43-17-5-14-26-53(43)71-55-33-40(28-29-41(55)34-60)39-30-31-51-48(32-39)57(63-45-19-7-8-20-45)68-59(66-51)62-35-42-16-4-13-25-52(42)70-54-27-15-6-18-44(54)37-69-3/h4-6,9-18,21-33,38,45H,7-8,19-20,34-37H2,1-3H3,(H2,61,64,65,67)(H2,62,63,66,68)
• InChIKey: VPCPNZYJZQGXSA-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 108.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.29
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?

The IUPAC name of 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine (CID 143177765) is 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine.

What is the SMILES notation for 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?

The canonical SMILES for 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine is COCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(CF)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5ccccc5n4)c3)ccc2n1.

What is the InChIKey of 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?

The InChIKey is VPCPNZYJZQGXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57FN8OS2/c1-38(2)46-21-9-11-23-49(46)64-56-47-22-10-12-24-50(47)65-58(67-56)61-36-43-17-5-14-26-53(43)71-55-33-40(28-29-41(55)34-60)39-30-31-51-48(32-39)57(63-45-19-7-8-20-45)68-59(66-51)62-35-42-16-4-13-25-52(42)70-54-27-15-6-18-44(54)37-69-3/h4-6,9-18,21-33,38,45H,7-8,19-20,34-37H2,1-3H3,(H2,61,64,65,67)(H2,62,63,66,68).

What are the key properties of 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?

4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine has a molecular weight of 977.29 g/mol, XLogP of 15.60, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 143177765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).