tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate

C24H30N8O4 — CID 68776658

IUPACtert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1
InChIInChI=1S/C24H30N8O4/c1-14(27-23(34)36-24(2,3)4)21(33)28-16-7-5-15(6-8-16)17-13-26-19-18(29-17)20(31-22(25)30-19)32-9-11-35-12-10-32/h5-8,13-14H,9-12H2,1-4H3,(H,27,34)(H,28,33)(H2,25,26,30,31)/t14-/m0/s1
InChIKeyWEFOBSFFNWFDEB-AWEZNQCLSA-N
MW494.56 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 68776658) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID68776658
Molecular FormulaC24H30N8O4
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1
InChIInChI=1S/C24H30N8O4/c1-14(27-23(34)36-24(2,3)4)21(33)28-16-7-5-15(6-8-16)17-13-26-19-18(29-17)20(31-22(25)30-19)32-9-11-35-12-10-32/h5-8,13-14H,9-12H2,1-4H3,(H,27,34)(H,28,33)(H2,25,26,30,31)/t14-/m0/s1
InChIKeyWEFOBSFFNWFDEB-AWEZNQCLSA-N
XLogP2.36
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 68776658) is tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WEFOBSFFNWFDEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-14(27-23(34)36-24(2,3)4)21(33)28-16-7-5-15(6-8-16)17-13-26-19-18(29-17)20(31-22(25)30-19)32-9-11-35-12-10-32/h5-8,13-14H,9-12H2,1-4H3,(H,27,34)(H,28,33)(H2,25,26,30,31)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 494.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68776658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).