4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine

C54H57ClN14O3 — CID 176696708

About 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine

4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 176696708) has the molecular formula C54H57ClN14O3 and a molecular weight of 985.60 g/mol. Its IUPAC name is 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 176696708
• Molecular Formula: C54H57ClN14O3
• Molecular Weight: 985.60 g/mol
• Exact Mass: 984.44
• IUPAC Name: 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N(c2nccc(Nc3cnc4ccccc4c3)n2)C2CN(c3ccc(Nc4nccc(Nc5cnc6ccc(Cl)cc6c5)n4)cc3OC)CCO2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C54H57ClN14O3/c1-65-22-24-66(25-23-65)42-16-20-67(21-17-42)46-13-10-43(32-49(46)71-3)69(54-57-19-15-51(64-54)61-40-29-36-6-4-5-7-44(36)58-33-40)52-35-68(26-27-72-52)47-12-9-39(31-48(47)70-2)62-53-56-18-14-50(63-53)60-41-30-37-28-38(55)8-11-45(37)59-34-41/h4-15,18-19,28-34,42,52H,16-17,20-27,35H2,1-3H3,(H,57,61,64)(H2,56,60,62,63)
• InChIKey: BQBVCIFXRUGPND-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 157.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.60
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine (CID 176696708) is 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N(c2nccc(Nc3cnc4ccccc4c3)n2)C2CN(c3ccc(Nc4nccc(Nc5cnc6ccc(Cl)cc6c5)n4)cc3OC)CCO2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is BQBVCIFXRUGPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57ClN14O3/c1-65-22-24-66(25-23-65)42-16-20-67(21-17-42)46-13-10-43(32-49(46)71-3)69(54-57-19-15-51(64-54)61-40-29-36-6-4-5-7-44(36)58-33-40)52-35-68(26-27-72-52)47-12-9-39(31-48(47)70-2)62-53-56-18-14-50(63-53)60-41-30-37-28-38(55)8-11-45(37)59-34-41/h4-15,18-19,28-34,42,52H,16-17,20-27,35H2,1-3H3,(H,57,61,64)(H2,56,60,62,63).

What are the key properties of 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine?

4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 985.60 g/mol, XLogP of 9.48, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6-chloroquinolin-3-yl)-2-N-[3-methoxy-4-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-[4-(quinolin-3-ylamino)pyrimidin-2-yl]anilino]morpholin-4-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176696708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).