1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate

C38H40N14O5 — CID 69184128

IUPAC1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1.Nc1nc(N2CCOCC2)c2nc(-c3ccc(N4CCCC4=O)cc3)cnc2n1
InChIInChI=1S/C20H21N7O2.C18H19N7O3/c21-20-24-18-17(19(25-20)26-8-10-29-11-9-26)23-15(12-22-18)13-3-5-14(6-4-13)27-7-1-2-16(27)28;1-27-18(26)21-12-4-2-11(3-5-12)13-10-20-15-14(22-13)16(24-17(19)23-15)25-6-8-28-9-7-25/h3-6,12H,1-2,7-11H2,(H2,21,22,24,25);2-5,10H,6-9H2,1H3,(H,21,26)(H2,19,20,23,24)
InChIKeyILBOLKBVRBJMKT-UHFFFAOYSA-N
MW772.83 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate

1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate (PubChem CID 69184128) has the molecular formula C38H40N14O5 and a molecular weight of 772.83 g/mol. Its IUPAC name is 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate
PubChem CID69184128
Molecular FormulaC38H40N14O5
Molecular Weight772.83 g/mol
Exact Mass772.33
IUPAC Name1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1.Nc1nc(N2CCOCC2)c2nc(-c3ccc(N4CCCC4=O)cc3)cnc2n1
InChIInChI=1S/C20H21N7O2.C18H19N7O3/c21-20-24-18-17(19(25-20)26-8-10-29-11-9-26)23-15(12-22-18)13-3-5-14(6-4-13)27-7-1-2-16(27)28;1-27-18(26)21-12-4-2-11(3-5-12)13-10-20-15-14(22-13)16(24-17(19)23-15)25-6-8-28-9-7-25/h3-6,12H,1-2,7-11H2,(H2,21,22,24,25);2-5,10H,6-9H2,1H3,(H,21,26)(H2,19,20,23,24)
InChIKeyILBOLKBVRBJMKT-UHFFFAOYSA-N
XLogP3.32
TPSA238.74 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.83
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate?
The IUPAC name of 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate (CID 69184128) is 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate.
What is the SMILES notation for 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate?
The canonical SMILES for 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1.Nc1nc(N2CCOCC2)c2nc(-c3ccc(N4CCCC4=O)cc3)cnc2n1.
What is the InChIKey of 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate?
The InChIKey is ILBOLKBVRBJMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.C18H19N7O3/c21-20-24-18-17(19(25-20)26-8-10-29-11-9-26)23-15(12-22-18)13-3-5-14(6-4-13)27-7-1-2-16(27)28;1-27-18(26)21-12-4-2-11(3-5-12)13-10-20-15-14(22-13)16(24-17(19)23-15)25-6-8-28-9-7-25/h3-6,12H,1-2,7-11H2,(H2,21,22,24,25);2-5,10H,6-9H2,1H3,(H,21,26)(H2,19,20,23,24).
What are the key properties of 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate?
1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate has a molecular weight of 772.83 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]pyrrolidin-2-one;methyl N-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]carbamate is sourced from PubChem (CID 69184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).