8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one

C102H99ClFN25O3S3 — CID 160771011

About 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one

8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one (PubChem CID 160771011) has the molecular formula C102H99ClFN25O3S3 and a molecular weight of 1873.74 g/mol. Its IUPAC name is 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one
• PubChem CID: 160771011
• Molecular Formula: C102H99ClFN25O3S3
• Molecular Weight: 1873.74 g/mol
• Exact Mass: 1871.72
• IUPAC Name: 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one
• SMILES: C#Cc1cc(Cl)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(F)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C1=C(c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)NNS1.O=C1CCCN1c1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc1
• InChI: InChI=1S/C26H25ClN6.C26H25FN6.C26H26N6O2S.C24H23N7OS2/c2*1-3-18-9-21-14-28-26(31-25(21)24(27)12-18)30-23-11-19(16-33-7-5-4-6-8-33)10-20(13-23)22-15-29-32(2)17-22;33-24-2-1-12-32(24)19-5-3-18(4-6-19)30-26-29-16-17-14-21(25-28-11-13-35-25)23(15-22(17)31-26)34-20-7-9-27-10-8-20;1-2-15(21-14-34-31-30-21)10-17(3-1)28-24-27-13-16-11-19(23-26-8-9-33-23)22(12-20(16)29-24)32-18-4-6-25-7-5-18/h2*1,9-15,17H,4-8,16H2,2H3,(H,28,30,31);3-6,11,13-16,20,27H,1-2,7-10,12H2,(H,29,30,31);1-3,8-14,18,25,30-31H,4-7H2,(H,27,28,29)
• InChIKey: RZHWDMJOHRIWHS-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 306.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.74
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?

The IUPAC name of 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one (CID 160771011) is 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?

The canonical SMILES for 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one is C#Cc1cc(Cl)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(F)c2nc(Nc3cc(CN4CCCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C1=C(c2cccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)NNS1.O=C1CCCN1c1ccc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc1.

What is the InChIKey of 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?

The InChIKey is RZHWDMJOHRIWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6.C26H25FN6.C26H26N6O2S.C24H23N7OS2/c2*1-3-18-9-21-14-28-26(31-25(21)24(27)12-18)30-23-11-19(16-33-7-5-4-6-8-33)10-20(13-23)22-15-29-32(2)17-22;33-24-2-1-12-32(24)19-5-3-18(4-6-19)30-26-29-16-17-14-21(25-28-11-13-35-25)23(15-22(17)31-26)34-20-7-9-27-10-8-20;1-2-15(21-14-34-31-30-21)10-17(3-1)28-24-27-13-16-11-19(23-26-8-9-33-23)22(12-20(16)29-24)32-18-4-6-25-7-5-18/h2*1,9-15,17H,4-8,16H2,2H3,(H,28,30,31);3-6,11,13-16,20,27H,1-2,7-10,12H2,(H,29,30,31);1-3,8-14,18,25,30-31H,4-7H2,(H,27,28,29).

What are the key properties of 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?

8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one has a molecular weight of 1873.74 g/mol, XLogP of 19.71, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;N-[3-(2,3-dihydrothiadiazol-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine;6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine;1-[4-[[7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 160771011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).