N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C43H51N9O5S — CID 67385463

IUPACN,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc(CCN4CCN(S(C)(=O)=O)CC4)c3)cn2)cc1
InChIInChI=1S/C43H51N9O5S/c1-55-37-11-7-33(8-12-37)30-50(31-34-9-13-38(56-2)14-10-34)42-44-28-35(29-45-42)40-39-16-18-52(41(39)47-43(46-40)49-23-25-57-26-24-49)36-6-4-5-32(27-36)15-17-48-19-21-51(22-20-48)58(3,53)54/h4-14,27-29H,15-26,30-31H2,1-3H3
InChIKeyJULQYABAOJLVFG-UHFFFAOYSA-N
MW806.01 g/mol
LogP4.81
Rot. Bonds14

About N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67385463) has the molecular formula C43H51N9O5S and a molecular weight of 806.01 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID67385463
Molecular FormulaC43H51N9O5S
Molecular Weight806.01 g/mol
Exact Mass805.37
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc(CCN4CCN(S(C)(=O)=O)CC4)c3)cn2)cc1
InChIInChI=1S/C43H51N9O5S/c1-55-37-11-7-33(8-12-37)30-50(31-34-9-13-38(56-2)14-10-34)42-44-28-35(29-45-42)40-39-16-18-52(41(39)47-43(46-40)49-23-25-57-26-24-49)36-6-4-5-32(27-36)15-17-48-19-21-51(22-20-48)58(3,53)54/h4-14,27-29H,15-26,30-31H2,1-3H3
InChIKeyJULQYABAOJLVFG-UHFFFAOYSA-N
XLogP4.81
TPSA129.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67385463) is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc(CCN4CCN(S(C)(=O)=O)CC4)c3)cn2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is JULQYABAOJLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O5S/c1-55-37-11-7-33(8-12-37)30-50(31-34-9-13-38(56-2)14-10-34)42-44-28-35(29-45-42)40-39-16-18-52(41(39)47-43(46-40)49-23-25-57-26-24-49)36-6-4-5-32(27-36)15-17-48-19-21-51(22-20-48)58(3,53)54/h4-14,27-29H,15-26,30-31H2,1-3H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 806.01 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67385463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).