3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C20H20F3N7O2 — CID 137101129

IUPAC3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1
InChIInChI=1S/C20H20F3N7O2/c1-32-18-24-6-12(7-25-18)17-14-4-11-8-30(13-2-3-29(9-13)10-20(21,22)23)19(31)26-15(11)5-16(14)27-28-17/h4-7,13H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyUACNFLTWORODFC-CYBMUJFWSA-N
MW447.42 g/mol
LogP3.01
Rot. Bonds4

About 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101129) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101129
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1
InChIInChI=1S/C20H20F3N7O2/c1-32-18-24-6-12(7-25-18)17-14-4-11-8-30(13-2-3-29(9-13)10-20(21,22)23)19(31)26-15(11)5-16(14)27-28-17/h4-7,13H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyUACNFLTWORODFC-CYBMUJFWSA-N
XLogP3.01
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101129) is 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is UACNFLTWORODFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-32-18-24-6-12(7-25-18)17-14-4-11-8-30(13-2-3-29(9-13)10-20(21,22)23)19(31)26-15(11)5-16(14)27-28-17/h4-7,13H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t13-/m1/s1.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 447.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).