6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine

C33H40ClFN8 — CID 135388509

About 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine

6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine (PubChem CID 135388509) has the molecular formula C33H40ClFN8 and a molecular weight of 603.19 g/mol. Its IUPAC name is 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine
• PubChem CID: 135388509
• Molecular Formula: C33H40ClFN8
• Molecular Weight: 603.19 g/mol
• Exact Mass: 602.30
• IUPAC Name: 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine
• SMILES: Cc1ccc2n[nH]c(C3CC3)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)NC[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F
• InChI: InChI=1S/C33H40ClFN8/c1-17-4-9-25-28(30(41-40-25)20-5-6-20)26(17)27-24(34)14-23-31(29(27)35)38-33(37-21-10-12-42(13-11-21)22-7-8-22)39-32(23)43-16-18(2)36-15-19(43)3/h4,9,14,18-22,36H,5-8,10-13,15-16H2,1-3H3,(H,40,41)(H,37,38,39)/t18-,19+/m1/s1
• InChIKey: CONIDQYFGUEUMV-MOPGFXCFSA-N
• XLogP: 6.38
• TPSA: 85.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.19
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine?

The IUPAC name of 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine (CID 135388509) is 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine.

What is the SMILES notation for 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine?

The canonical SMILES for 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine is Cc1ccc2n[nH]c(C3CC3)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)NC[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F.

What is the InChIKey of 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine?

The InChIKey is CONIDQYFGUEUMV-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H40ClFN8/c1-17-4-9-25-28(30(41-40-25)20-5-6-20)26(17)27-24(34)14-23-31(29(27)35)38-33(37-21-10-12-42(13-11-21)22-7-8-22)39-32(23)43-16-18(2)36-15-19(43)3/h4,9,14,18-22,36H,5-8,10-13,15-16H2,1-3H3,(H,40,41)(H,37,38,39)/t18-,19+/m1/s1.

What are the key properties of 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine?

6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine has a molecular weight of 603.19 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-amine is sourced from PubChem (CID 135388509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).