2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile

C30H30ClF4N11O2 — CID 176946897

About 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile

2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile (PubChem CID 176946897) has the molecular formula C30H30ClF4N11O2 and a molecular weight of 688.09 g/mol. Its IUPAC name is 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
• PubChem CID: 176946897
• Molecular Formula: C30H30ClF4N11O2
• Molecular Weight: 688.09 g/mol
• Exact Mass: 687.22
• IUPAC Name: 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)n5ncc(C#N)n5)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C30H30ClF4N11O2/c1-15-9-21(37)39-26(23(15)30(33,34)35)22-20(31)10-19-25(24(22)32)40-28(48-14-18-5-4-6-43(18)3)41-27(19)45-8-7-44(13-16(45)2)29(47)46-38-12-17(11-36)42-46/h9-10,12,16,18H,4-8,13-14H2,1-3H3,(H2,37,39)/t16-,18-/m0/s1
• InChIKey: VORASWLBVDLDRR-WMZOPIPTSA-N
• XLogP: 4.51
• TPSA: 155.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.09
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile?

The IUPAC name of 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile (CID 176946897) is 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile.

What is the SMILES notation for 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile?

The canonical SMILES for 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C(=O)n5ncc(C#N)n5)C[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile?

The InChIKey is VORASWLBVDLDRR-WMZOPIPTSA-N. The full InChI is InChI=1S/C30H30ClF4N11O2/c1-15-9-21(37)39-26(23(15)30(33,34)35)22-20(31)10-19-25(24(22)32)40-28(48-14-18-5-4-6-43(18)3)41-27(19)45-8-7-44(13-16(45)2)29(47)46-38-12-17(11-36)42-46/h9-10,12,16,18H,4-8,13-14H2,1-3H3,(H2,37,39)/t16-,18-/m0/s1.

What are the key properties of 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile?

2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile has a molecular weight of 688.09 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile is sourced from PubChem (CID 176946897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).