4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine

C54H62ClN11O4 — CID 11073088

About 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine

4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11073088) has the molecular formula C54H62ClN11O4 and a molecular weight of 964.62 g/mol. Its IUPAC name is 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 11073088
• Molecular Formula: C54H62ClN11O4
• Molecular Weight: 964.62 g/mol
• Exact Mass: 963.47
• IUPAC Name: 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCOc1c2cccc1Cc1cc(Nc3nc(N)nc(N[C@H](C)c4ccccc4)n3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Nc3nc(N)nc(Cl)n3)cc(c1OCCC)C2
• InChI: InChI=1S/C54H62ClN11O4/c1-6-21-67-45-35-17-13-19-37(45)27-41-31-44(60-54-65-51(57)64-52(66-54)58-33(5)34-15-11-10-12-16-34)32-42(48(41)70-24-9-4)28-38-20-14-18-36(46(38)68-22-7-2)26-40-30-43(29-39(25-35)47(40)69-23-8-3)59-53-62-49(55)61-50(56)63-53/h10-20,29-33H,6-9,21-28H2,1-5H3,(H3,56,59,61,62,63)(H4,57,58,60,64,65,66)/t33-/m1/s1
• InChIKey: PQYKCZXLPNCQSO-MGBGTMOVSA-N
• XLogP: 11.37
• TPSA: 202.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.62
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine (CID 11073088) is 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine is CCCOc1c2cccc1Cc1cc(Nc3nc(N)nc(N[C@H](C)c4ccccc4)n3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Nc3nc(N)nc(Cl)n3)cc(c1OCCC)C2.

What is the InChIKey of 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is PQYKCZXLPNCQSO-MGBGTMOVSA-N. The full InChI is InChI=1S/C54H62ClN11O4/c1-6-21-67-45-35-17-13-19-37(45)27-41-31-44(60-54-65-51(57)64-52(66-54)58-33(5)34-15-11-10-12-16-34)32-42(48(41)70-24-9-4)28-38-20-14-18-36(46(38)68-22-7-2)26-40-30-43(29-39(25-35)47(40)69-23-8-3)59-53-62-49(55)61-50(56)63-53/h10-20,29-33H,6-9,21-28H2,1-5H3,(H3,56,59,61,62,63)(H4,57,58,60,64,65,66)/t33-/m1/s1.

What are the key properties of 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine?

4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 964.62 g/mol, XLogP of 11.37, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[17-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11073088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).