N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine

C14H12F3N7O — CID 10247353

IUPACN-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
SMILESCOc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C14H12F3N7O/c1-25-13-18-5-4-8(21-13)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23)
InChIKeySQBNAVJJBVFKDC-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.21
Rot. Bonds4

About N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 10247353) has the molecular formula C14H12F3N7O and a molecular weight of 351.29 g/mol. Its IUPAC name is N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
PubChem CID10247353
Molecular FormulaC14H12F3N7O
Molecular Weight351.29 g/mol
Exact Mass351.11
IUPAC NameN-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
SMILESCOc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1
InChIInChI=1S/C14H12F3N7O/c1-25-13-18-5-4-8(21-13)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23)
InChIKeySQBNAVJJBVFKDC-UHFFFAOYSA-N
XLogP2.21
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
CID 71517520
(2R)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518035
(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518036
2-Methyl-2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]propan-1-ol
CID 71717942
(2R)-2-[[6-[(9-propan-2-ylpurin-8-yl)amino]pyrazin-2-yl]amino]butan-1-ol
CID 71720389
2-N-(6-methylpyrazin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162650803
2-chloro-9-propan-2-yl-N-pyrimidin-2-ylpurin-6-amine
CID 71517518
2-chloro-9-propan-2-yl-N-pyrimidin-4-ylpurin-6-amine
CID 71517519
2-chloro-9-propan-2-yl-N-pyrazin-2-ylpurin-6-amine
CID 71517683
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol
CID 71517861
(2S)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518030
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518033

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine (CID 10247353) is N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine is COc1nccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)n1.
What is the InChIKey of N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is SQBNAVJJBVFKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7O/c1-25-13-18-5-4-8(21-13)24-6-19-9-10(20-7-2-3-7)22-12(14(15,16)17)23-11(9)24/h4-7H,2-3H2,1H3,(H,20,22,23).
What are the key properties of N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 351.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(2-methoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 10247353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).