1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one

C24H29N9O — CID 155968001

IUPAC1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CC(n4cnc5c(N)nc(N)nc54)C3)c2C)cc1
InChIInChI=1S/C24H29N9O/c1-14-4-6-17(7-5-14)10-33-16(3)19(15(2)30-33)8-9-20(34)31-11-18(12-31)32-13-27-21-22(25)28-24(26)29-23(21)32/h4-7,13,18H,8-12H2,1-3H3,(H4,25,26,28,29)
InChIKeyOFIUFALTXHIGEH-UHFFFAOYSA-N
MW459.56 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one

1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 155968001) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID155968001
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CC(n4cnc5c(N)nc(N)nc54)C3)c2C)cc1
InChIInChI=1S/C24H29N9O/c1-14-4-6-17(7-5-14)10-33-16(3)19(15(2)30-33)8-9-20(34)31-11-18(12-31)32-13-27-21-22(25)28-24(26)29-23(21)32/h4-7,13,18H,8-12H2,1-3H3,(H4,25,26,28,29)
InChIKeyOFIUFALTXHIGEH-UHFFFAOYSA-N
XLogP2.18
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 86973909
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
CID 119422553
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119599585

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one (CID 155968001) is 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one is Cc1ccc(Cn2nc(C)c(CCC(=O)N3CC(n4cnc5c(N)nc(N)nc54)C3)c2C)cc1.
What is the InChIKey of 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is OFIUFALTXHIGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O/c1-14-4-6-17(7-5-14)10-33-16(3)19(15(2)30-33)8-9-20(34)31-11-18(12-31)32-13-27-21-22(25)28-24(26)29-23(21)32/h4-7,13,18H,8-12H2,1-3H3,(H4,25,26,28,29).
What are the key properties of 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 459.56 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 155968001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).