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

C20H20F3N7O — CID 137101387

IUPAC3-(2-methylpyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1
InChIInChI=1S/C20H20F3N7O/c1-11-24-6-13(7-25-11)18-15-4-12-8-30(14-2-3-29(9-14)10-20(21,22)23)19(31)26-16(12)5-17(15)27-28-18/h4-7,14H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t14-/m1/s1
InChIKeySXLUVFVVZTVADD-CQSZACIVSA-N
MW431.42 g/mol
LogP3.31
Rot. Bonds3

About 3-(2-methylpyrimidin-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-methylpyrimidin-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 137101387) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101387
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name3-(2-methylpyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1
InChIInChI=1S/C20H20F3N7O/c1-11-24-6-13(7-25-11)18-15-4-12-8-30(14-2-3-29(9-14)10-20(21,22)23)19(31)26-16(12)5-17(15)27-28-18/h4-7,14H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t14-/m1/s1
InChIKeySXLUVFVVZTVADD-CQSZACIVSA-N
XLogP3.31
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101387) is 3-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(CC(F)(F)F)C2)C(=O)N4)cn1.
What is the InChIKey of 3-(2-methylpyrimidin-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 SXLUVFVVZTVADD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-11-24-6-13(7-25-11)18-15-4-12-8-30(14-2-3-29(9-14)10-20(21,22)23)19(31)26-16(12)5-17(15)27-28-18/h4-7,14H,2-3,8-10H2,1H3,(H,26,31)(H,27,28)/t14-/m1/s1.
What are the key properties of 3-(2-methylpyrimidin-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-methylpyrimidin-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 431.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-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 137101387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).