1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C27H34N6O4 — CID 85472687

IUPAC1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccnc(OC)c3)n2)c1
InChIInChI=1S/C27H34N6O4/c1-28-17-21(34)18-37-22-7-3-6-20(14-22)27-31-23(19-9-11-30-25(15-19)36-2)16-24(32-27)29-10-5-13-33-12-4-8-26(33)35/h3,6-7,9,11,14-16,21,28,34H,4-5,8,10,12-13,17-18H2,1-2H3,(H,29,31,32)
InChIKeyCTNUPLQNKMWDHD-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.60
Rot. Bonds13

About 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472687) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID85472687
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccnc(OC)c3)n2)c1
InChIInChI=1S/C27H34N6O4/c1-28-17-21(34)18-37-22-7-3-6-20(14-22)27-31-23(19-9-11-30-25(15-19)36-2)16-24(32-27)29-10-5-13-33-12-4-8-26(33)35/h3,6-7,9,11,14-16,21,28,34H,4-5,8,10,12-13,17-18H2,1-2H3,(H,29,31,32)
InChIKeyCTNUPLQNKMWDHD-UHFFFAOYSA-N
XLogP2.60
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 85472687) is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccnc(OC)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is CTNUPLQNKMWDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-28-17-21(34)18-37-22-7-3-6-20(14-22)27-31-23(19-9-11-30-25(15-19)36-2)16-24(32-27)29-10-5-13-33-12-4-8-26(33)35/h3,6-7,9,11,14-16,21,28,34H,4-5,8,10,12-13,17-18H2,1-2H3,(H,29,31,32).
What are the key properties of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 506.61 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 85472687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).