(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one

C22H27N7O2 — CID 159632848

IUPAC(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
SMILESC=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12
InChIInChI=1S/C22H27N7O2/c1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t17-/m1/s1
InChIKeyMYMPMISKGNMNNS-QGZVFWFLSA-N
MW421.51 g/mol
LogP2.70
Rot. Bonds8

About (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one

(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one (PubChem CID 159632848) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
PubChem CID159632848
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
SMILESC=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12
InChIInChI=1S/C22H27N7O2/c1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t17-/m1/s1
InChIKeyMYMPMISKGNMNNS-QGZVFWFLSA-N
XLogP2.70
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one (CID 159632848) is (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one is C=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.
What is the InChIKey of (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The InChIKey is MYMPMISKGNMNNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one has a molecular weight of 421.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 159632848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).