ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate

C22H22FN7O2 — CID 66589137

IUPACethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cc2)nc2c1ncn2-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C22H22FN7O2/c1-3-32-21(31)19-18-20(30(11-24-18)17-10-16(28-29-17)14-4-5-14)27-22(26-19)25-12(2)13-6-8-15(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,28,29)(H,25,26,27)/t12-/m0/s1
InChIKeyBWLRJQRWMMKPOR-LBPRGKRZSA-N
MW435.46 g/mol
LogP3.90
Rot. Bonds7

About ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate

ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate (PubChem CID 66589137) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate
PubChem CID66589137
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Nameethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cc2)nc2c1ncn2-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C22H22FN7O2/c1-3-32-21(31)19-18-20(30(11-24-18)17-10-16(28-29-17)14-4-5-14)27-22(26-19)25-12(2)13-6-8-15(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,28,29)(H,25,26,27)/t12-/m0/s1
InChIKeyBWLRJQRWMMKPOR-LBPRGKRZSA-N
XLogP3.90
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate?
The IUPAC name of ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate (CID 66589137) is ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate.
What is the SMILES notation for ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate?
The canonical SMILES for ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate is CCOC(=O)c1nc(N[C@@H](C)c2ccc(F)cc2)nc2c1ncn2-c1cc(C2CC2)[nH]n1.
What is the InChIKey of ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate?
The InChIKey is BWLRJQRWMMKPOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-3-32-21(31)19-18-20(30(11-24-18)17-10-16(28-29-17)14-4-5-14)27-22(26-19)25-12(2)13-6-8-15(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,28,29)(H,25,26,27)/t12-/m0/s1.
What are the key properties of ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate?
ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purine-6-carboxylate is sourced from PubChem (CID 66589137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).