9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

C19H21F3N8O — CID 90168817

IUPAC9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C19H21F3N8O/c1-2-30-16-14(28-17(30)18(31)24-10-19(20,21)22)15(25-11-26-16)27-12-6-8-29(9-12)13-5-3-4-7-23-13/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,24,31)(H,25,26,27)/t12-/m0/s1
InChIKeyZJWAUWGARVWSQB-LBPRGKRZSA-N
MW434.43 g/mol
LogP2.22
Rot. Bonds6

About 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 90168817) has the molecular formula C19H21F3N8O and a molecular weight of 434.43 g/mol. Its IUPAC name is 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound Name9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID90168817
Molecular FormulaC19H21F3N8O
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C19H21F3N8O/c1-2-30-16-14(28-17(30)18(31)24-10-19(20,21)22)15(25-11-26-16)27-12-6-8-29(9-12)13-5-3-4-7-23-13/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,24,31)(H,25,26,27)/t12-/m0/s1
InChIKeyZJWAUWGARVWSQB-LBPRGKRZSA-N
XLogP2.22
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 90168817) is 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is CCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.
What is the InChIKey of 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is ZJWAUWGARVWSQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21F3N8O/c1-2-30-16-14(28-17(30)18(31)24-10-19(20,21)22)15(25-11-26-16)27-12-6-8-29(9-12)13-5-3-4-7-23-13/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,24,31)(H,25,26,27)/t12-/m0/s1.
What are the key properties of 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 90168817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).