(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one

C23H30N6O2 — CID 71744726

IUPAC(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one
SMILESCOc1ncccc1-c1cnn2ccc(NC[C@@H]3CCC(=O)N3CCC(C)(C)C)nc12
InChIInChI=1S/C23H30N6O2/c1-23(2,3)10-13-28-16(7-8-20(28)30)14-25-19-9-12-29-21(27-19)18(15-26-29)17-6-5-11-24-22(17)31-4/h5-6,9,11-12,15-16H,7-8,10,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyYDWQZVHCHQMSAR-INIZCTEOSA-N
MW422.53 g/mol
LogP3.64
Rot. Bonds7

About (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one

(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 71744726) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one
PubChem CID71744726
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one
SMILESCOc1ncccc1-c1cnn2ccc(NC[C@@H]3CCC(=O)N3CCC(C)(C)C)nc12
InChIInChI=1S/C23H30N6O2/c1-23(2,3)10-13-28-16(7-8-20(28)30)14-25-19-9-12-29-21(27-19)18(15-26-29)17-6-5-11-24-22(17)31-4/h5-6,9,11-12,15-16H,7-8,10,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1
InChIKeyYDWQZVHCHQMSAR-INIZCTEOSA-N
XLogP3.64
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one (CID 71744726) is (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one is COc1ncccc1-c1cnn2ccc(NC[C@@H]3CCC(=O)N3CCC(C)(C)C)nc12.
What is the InChIKey of (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is YDWQZVHCHQMSAR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-23(2,3)10-13-28-16(7-8-20(28)30)14-25-19-9-12-29-21(27-19)18(15-26-29)17-6-5-11-24-22(17)31-4/h5-6,9,11-12,15-16H,7-8,10,13-14H2,1-4H3,(H,25,27)/t16-/m0/s1.
What are the key properties of (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one?
(5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,3-dimethylbutyl)-5-[[[3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 71744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).