2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

C25H31N7O3 — CID 42645478

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C25H31N7O3/c1-30(22-16-23(33-2)18-26-17-22)24-3-4-27-25(29-24)28-19-13-20(31-5-9-34-10-6-31)15-21(14-19)32-7-11-35-12-8-32/h3-4,13-18H,5-12H2,1-2H3,(H,27,28,29)
InChIKeyDLGLTPBGHQDZCX-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.06
Rot. Bonds7

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 42645478) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID42645478
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C25H31N7O3/c1-30(22-16-23(33-2)18-26-17-22)24-3-4-27-25(29-24)28-19-13-20(31-5-9-34-10-6-31)15-21(14-19)32-7-11-35-12-8-32/h3-4,13-18H,5-12H2,1-2H3,(H,27,28,29)
InChIKeyDLGLTPBGHQDZCX-UHFFFAOYSA-N
XLogP3.06
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (CID 42645478) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is DLGLTPBGHQDZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-30(22-16-23(33-2)18-26-17-22)24-3-4-27-25(29-24)28-19-13-20(31-5-9-34-10-6-31)15-21(14-19)32-7-11-35-12-8-32/h3-4,13-18H,5-12H2,1-2H3,(H,27,28,29).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 477.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(5-methoxy-3-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 42645478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).