(3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one

C22H33FN6O3 — CID 118046301

About (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one

(3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one (PubChem CID 118046301) has the molecular formula C22H33FN6O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one
• PubChem CID: 118046301
• Molecular Formula: C22H33FN6O3
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.26
• IUPAC Name: (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one
• SMILES: COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)CC(C)C)C[C@@H]3C)nc2c(F)c1OC
• InChI: InChI=1S/C22H33FN6O3/c1-12(2)8-14(24)9-17(30)28-6-7-29(13(3)11-28)22-26-19-15(21(25)27-22)10-16(31-4)20(32-5)18(19)23/h10,12-14H,6-9,11,24H2,1-5H3,(H2,25,26,27)/t13-,14-/m0/s1
• InChIKey: MNJNKTVHUIEVBR-KBPBESRZSA-N
• XLogP: 2.17
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one?

The IUPAC name of (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one (CID 118046301) is (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one.

What is the SMILES notation for (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one?

The canonical SMILES for (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)CC(C)C)C[C@@H]3C)nc2c(F)c1OC.

What is the InChIKey of (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one?

The InChIKey is MNJNKTVHUIEVBR-KBPBESRZSA-N. The full InChI is InChI=1S/C22H33FN6O3/c1-12(2)8-14(24)9-17(30)28-6-7-29(13(3)11-28)22-26-19-15(21(25)27-22)10-16(31-4)20(32-5)18(19)23/h10,12-14H,6-9,11,24H2,1-5H3,(H2,25,26,27)/t13-,14-/m0/s1.

What are the key properties of (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one?

(3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one has a molecular weight of 448.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one is sourced from PubChem (CID 118046301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).