4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine

C43H48N8O4 — CID 71519362

IUPAC4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(Nc3ccc(OCCCCCOc4ccc(Nc5nc(C)cc(NCc6ccc(OC)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H48N8O4/c1-30-26-40(44-28-32-8-16-36(52-3)17-9-32)50-42(46-30)48-34-12-20-38(21-13-34)54-24-6-5-7-25-55-39-22-14-35(15-23-39)49-43-47-31(2)27-41(51-43)45-29-33-10-18-37(53-4)19-11-33/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,44,46,48,50)(H2,45,47,49,51)
InChIKeyKFDCLWIWWKLKML-UHFFFAOYSA-N
MW740.91 g/mol
LogP9.24
Rot. Bonds20

About 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine

4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 71519362) has the molecular formula C43H48N8O4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID71519362
Molecular FormulaC43H48N8O4
Molecular Weight740.91 g/mol
Exact Mass740.38
IUPAC Name4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(Nc3ccc(OCCCCCOc4ccc(Nc5nc(C)cc(NCc6ccc(OC)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H48N8O4/c1-30-26-40(44-28-32-8-16-36(52-3)17-9-32)50-42(46-30)48-34-12-20-38(21-13-34)54-24-6-5-7-25-55-39-22-14-35(15-23-39)49-43-47-31(2)27-41(51-43)45-29-33-10-18-37(53-4)19-11-33/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,44,46,48,50)(H2,45,47,49,51)
InChIKeyKFDCLWIWWKLKML-UHFFFAOYSA-N
XLogP9.24
TPSA136.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine (CID 71519362) is 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CNc2cc(C)nc(Nc3ccc(OCCCCCOc4ccc(Nc5nc(C)cc(NCc6ccc(OC)cc6)n5)cc4)cc3)n2)cc1.
What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KFDCLWIWWKLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O4/c1-30-26-40(44-28-32-8-16-36(52-3)17-9-32)50-42(46-30)48-34-12-20-38(21-13-34)54-24-6-5-7-25-55-39-22-14-35(15-23-39)49-43-47-31(2)27-41(51-43)45-29-33-10-18-37(53-4)19-11-33/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,44,46,48,50)(H2,45,47,49,51).
What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 740.91 g/mol, XLogP of 9.24, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71519362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).