5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

C49H63ClF2N10S — CID 167027153

About 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (PubChem CID 167027153) has the molecular formula C49H63ClF2N10S and a molecular weight of 897.63 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 167027153
• Molecular Formula: C49H63ClF2N10S
• Molecular Weight: 897.63 g/mol
• Exact Mass: 896.46
• IUPAC Name: 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
• SMILES: C=CNC(=C)CCC(C)c1ccc(N2CCC(CCN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7cccc8c7N(SC)CC8)n6)cc5F)CC4)CC3)CC2)cc1F
• InChI: InChI=1S/C49H63ClF2N10S/c1-5-53-35(3)10-9-34(2)41-13-12-40(32-43(41)51)59-22-16-36(17-23-59)15-21-58-27-29-60(30-28-58)39-19-24-61(25-20-39)46-14-11-38(31-44(46)52)55-49-54-33-42(50)48(57-49)56-45-8-6-7-37-18-26-62(63-4)47(37)45/h5-8,11-14,31-34,36,39,53H,1,3,9-10,15-30H2,2,4H3,(H2,54,55,56,57)
• InChIKey: WMZVBTRNTZKSDU-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 78.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.63
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (CID 167027153) is 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is C=CNC(=C)CCC(C)c1ccc(N2CCC(CCN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7cccc8c7N(SC)CC8)n6)cc5F)CC4)CC3)CC2)cc1F.

What is the InChIKey of 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The InChIKey is WMZVBTRNTZKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63ClF2N10S/c1-5-53-35(3)10-9-34(2)41-13-12-40(32-43(41)51)59-22-16-36(17-23-59)15-21-58-27-29-60(30-28-58)39-19-24-61(25-20-39)46-14-11-38(31-44(46)52)55-49-54-33-42(50)48(57-49)56-45-8-6-7-37-18-26-62(63-4)47(37)45/h5-8,11-14,31-34,36,39,53H,1,3,9-10,15-30H2,2,4H3,(H2,54,55,56,57).

What are the key properties of 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine has a molecular weight of 897.63 g/mol, XLogP of 10.56, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-[4-[2-[1-[4-[5-(ethenylamino)hex-5-en-2-yl]-3-fluorophenyl]piperidin-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-3-fluorophenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167027153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).