7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C27H30N6O4 — CID 71064984

IUPAC7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCC1(C)[C@H]2CCC(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)[C@@H]1C2
InChIInChI=1S/C27H30N6O4/c1-27(2)16-5-4-15(18(27)8-16)10-30-25(35)17-11-28-23-22(17)31-13-32-24(23)26(36)29-9-14-3-6-20-19(7-14)33-21(34)12-37-20/h3,6-7,11,13,15-16,18,28H,4-5,8-10,12H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t15?,16-,18-/m0/s1
InChIKeyOHUBBZXKCOVFGR-YLGOGADGSA-N
MW502.58 g/mol
LogP3.02
Rot. Bonds6

About 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 71064984) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID71064984
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCC1(C)[C@H]2CCC(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)[C@@H]1C2
InChIInChI=1S/C27H30N6O4/c1-27(2)16-5-4-15(18(27)8-16)10-30-25(35)17-11-28-23-22(17)31-13-32-24(23)26(36)29-9-14-3-6-20-19(7-14)33-21(34)12-37-20/h3,6-7,11,13,15-16,18,28H,4-5,8-10,12H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t15?,16-,18-/m0/s1
InChIKeyOHUBBZXKCOVFGR-YLGOGADGSA-N
XLogP3.02
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801987
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721

Frequently Asked Questions

What is the IUPAC name of 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The IUPAC name of 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 71064984) is 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.
What is the SMILES notation for 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The canonical SMILES for 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is CC1(C)[C@H]2CCC(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)[C@@H]1C2.
What is the InChIKey of 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is OHUBBZXKCOVFGR-YLGOGADGSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-27(2)16-5-4-15(18(27)8-16)10-30-25(35)17-11-28-23-22(17)31-13-32-24(23)26(36)29-9-14-3-6-20-19(7-14)33-21(34)12-37-20/h3,6-7,11,13,15-16,18,28H,4-5,8-10,12H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t15?,16-,18-/m0/s1.
What are the key properties of 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 71064984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).