3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

C18H25ClN6O — CID 98216033

IUPAC3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCNc2nc(Cl)nc3nc[nH]c23)C1
InChIInChI=1S/C18H25ClN6O/c1-17(2)6-11-7-18(3,8-17)9-25(11)12(26)4-5-20-14-13-15(22-10-21-13)24-16(19)23-14/h10-11H,4-9H2,1-3H3,(H2,20,21,22,23,24)/t11-,18+/m0/s1
InChIKeyUKCUGEGERBYXJZ-BBATYDOGSA-N
MW376.89 g/mol
LogP3.24
Rot. Bonds4

About 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (PubChem CID 98216033) has the molecular formula C18H25ClN6O and a molecular weight of 376.89 g/mol. Its IUPAC name is 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
PubChem CID98216033
Molecular FormulaC18H25ClN6O
Molecular Weight376.89 g/mol
Exact Mass376.18
IUPAC Name3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCNc2nc(Cl)nc3nc[nH]c23)C1
InChIInChI=1S/C18H25ClN6O/c1-17(2)6-11-7-18(3,8-17)9-25(11)12(26)4-5-20-14-13-15(22-10-21-13)24-16(19)23-14/h10-11H,4-9H2,1-3H3,(H2,20,21,22,23,24)/t11-,18+/m0/s1
InChIKeyUKCUGEGERBYXJZ-BBATYDOGSA-N
XLogP3.24
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (CID 98216033) is 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.
What is the SMILES notation for 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The canonical SMILES for 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCNc2nc(Cl)nc3nc[nH]c23)C1.
What is the InChIKey of 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
The InChIKey is UKCUGEGERBYXJZ-BBATYDOGSA-N. The full InChI is InChI=1S/C18H25ClN6O/c1-17(2)6-11-7-18(3,8-17)9-25(11)12(26)4-5-20-14-13-15(22-10-21-13)24-16(19)23-14/h10-11H,4-9H2,1-3H3,(H2,20,21,22,23,24)/t11-,18+/m0/s1.
What are the key properties of 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?
3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one has a molecular weight of 376.89 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is sourced from PubChem (CID 98216033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).