2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C24H28N6O3S — CID 147115804

IUPAC2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC[C@@H]1C2CN(c3nc4ccccc4o3)C1CN2c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2
InChIInChI=1S/C24H28N6O3S/c1-14-18-13-30(24-27-16-4-2-3-5-20(16)33-24)19(14)12-29(18)23-26-17-8-11-34(31)21(17)22(28-23)25-15-6-9-32-10-7-15/h2-5,14-15,18-19H,6-13H2,1H3,(H,25,26,28)/t14-,18?,19?,34?/m1/s1
InChIKeyBNJRNZXIEZKVAB-YNLYYQCKSA-N
MW480.59 g/mol
LogP2.59
Rot. Bonds4

About 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 147115804) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID147115804
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC[C@@H]1C2CN(c3nc4ccccc4o3)C1CN2c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2
InChIInChI=1S/C24H28N6O3S/c1-14-18-13-30(24-27-16-4-2-3-5-20(16)33-24)19(14)12-29(18)23-26-17-8-11-34(31)21(17)22(28-23)25-15-6-9-32-10-7-15/h2-5,14-15,18-19H,6-13H2,1H3,(H,25,26,28)/t14-,18?,19?,34?/m1/s1
InChIKeyBNJRNZXIEZKVAB-YNLYYQCKSA-N
XLogP2.59
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263835
(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 58117720
(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 58117875
5-[[2-[4-(5-Fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 66669785
5-[[2-[4-(5-Fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 66669845
(5S)-5-[[(5S)-2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 70265001
(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 89672621
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-4a,6,7,7a-tetrahydrothieno[3,2-d]pyrimidin-4-amine
CID 132151615
[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium
CID 143792231
7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine
CID 162743186
(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 171487877
3-[[[(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 176281925

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 147115804) is 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C[C@@H]1C2CN(c3nc4ccccc4o3)C1CN2c1nc2c(c(NC3CCOCC3)n1)S(=O)CC2.
What is the InChIKey of 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is BNJRNZXIEZKVAB-YNLYYQCKSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-14-18-13-30(24-27-16-4-2-3-5-20(16)33-24)19(14)12-29(18)23-26-17-8-11-34(31)21(17)22(28-23)25-15-6-9-32-10-7-15/h2-5,14-15,18-19H,6-13H2,1H3,(H,25,26,28)/t14-,18?,19?,34?/m1/s1.
What are the key properties of 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 480.59 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-5-(1,3-benzoxazol-2-yl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 147115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).