cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

C21H22F3N7O — CID 90168895

IUPACcyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H22F3N7O/c1-2-31-18(13-5-6-15(25-9-13)21(22,23)24)29-16-17(26-11-27-19(16)31)28-14-7-8-30(10-14)20(32)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyUQSZXODZGWENSO-AWEZNQCLSA-N
MW445.45 g/mol
LogP3.35
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168895) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168895
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Namecyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H22F3N7O/c1-2-31-18(13-5-6-15(25-9-13)21(22,23)24)29-16-17(26-11-27-19(16)31)28-14-7-8-30(10-14)20(32)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyUQSZXODZGWENSO-AWEZNQCLSA-N
XLogP3.35
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168895) is cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is UQSZXODZGWENSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-2-31-18(13-5-6-15(25-9-13)21(22,23)24)29-16-17(26-11-27-19(16)31)28-14-7-8-30(10-14)20(32)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).