(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one

C25H29N7O2 — CID 67306008

IUPAC(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one
SMILESCN(C)c1nc(C=Cc2nc(OC[C@H]3CCC(=O)N3)cc(N3CCCC3)n2)nc2ccccc12
InChIInChI=1S/C25H29N7O2/c1-31(2)25-18-7-3-4-8-19(18)27-20(30-25)10-11-21-28-22(32-13-5-6-14-32)15-24(29-21)34-16-17-9-12-23(33)26-17/h3-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1-2H3,(H,26,33)/t17-/m1/s1
InChIKeyKGOBGGYZEMNSEZ-QGZVFWFLSA-N
MW459.55 g/mol
LogP2.91
Rot. Bonds7

About (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one

(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 67306008) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one
PubChem CID67306008
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one
SMILESCN(C)c1nc(C=Cc2nc(OC[C@H]3CCC(=O)N3)cc(N3CCCC3)n2)nc2ccccc12
InChIInChI=1S/C25H29N7O2/c1-31(2)25-18-7-3-4-8-19(18)27-20(30-25)10-11-21-28-22(32-13-5-6-14-32)15-24(29-21)34-16-17-9-12-23(33)26-17/h3-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1-2H3,(H,26,33)/t17-/m1/s1
InChIKeyKGOBGGYZEMNSEZ-QGZVFWFLSA-N
XLogP2.91
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one (CID 67306008) is (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one is CN(C)c1nc(C=Cc2nc(OC[C@H]3CCC(=O)N3)cc(N3CCCC3)n2)nc2ccccc12.
What is the InChIKey of (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is KGOBGGYZEMNSEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-31(2)25-18-7-3-4-8-19(18)27-20(30-25)10-11-21-28-22(32-13-5-6-14-32)15-24(29-21)34-16-17-9-12-23(33)26-17/h3-4,7-8,10-11,15,17H,5-6,9,12-14,16H2,1-2H3,(H,26,33)/t17-/m1/s1.
What are the key properties of (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one?
(5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 459.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 67306008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).