2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

C20H25ClN8O2 — CID 175697318

IUPAC2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
SMILESC[C@@]12CN(c3nc(Nc4cnn(CCO)c4)ncc3Cl)C[C@]1(C)CN(C(C#N)C=O)C2
InChIInChI=1S/C20H25ClN8O2/c1-19-10-27(15(5-22)9-31)11-20(19,2)13-28(12-19)17-16(21)7-23-18(26-17)25-14-6-24-29(8-14)3-4-30/h6-9,15,30H,3-4,10-13H2,1-2H3,(H,23,25,26)/t15?,19-,20+
InChIKeyLHZMOJZNAKSECA-DFVIVQSZSA-N
MW444.93 g/mol
LogP1.30
Rot. Bonds7

About 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile (PubChem CID 175697318) has the molecular formula C20H25ClN8O2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
PubChem CID175697318
Molecular FormulaC20H25ClN8O2
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Name2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
SMILESC[C@@]12CN(c3nc(Nc4cnn(CCO)c4)ncc3Cl)C[C@]1(C)CN(C(C#N)C=O)C2
InChIInChI=1S/C20H25ClN8O2/c1-19-10-27(15(5-22)9-31)11-20(19,2)13-28(12-19)17-16(21)7-23-18(26-17)25-14-6-24-29(8-14)3-4-30/h6-9,15,30H,3-4,10-13H2,1-2H3,(H,23,25,26)/t15?,19-,20+
InChIKeyLHZMOJZNAKSECA-DFVIVQSZSA-N
XLogP1.30
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The IUPAC name of 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile (CID 175697318) is 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile is C[C@@]12CN(c3nc(Nc4cnn(CCO)c4)ncc3Cl)C[C@]1(C)CN(C(C#N)C=O)C2.
What is the InChIKey of 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
The InChIKey is LHZMOJZNAKSECA-DFVIVQSZSA-N. The full InChI is InChI=1S/C20H25ClN8O2/c1-19-10-27(15(5-22)9-31)11-20(19,2)13-28(12-19)17-16(21)7-23-18(26-17)25-14-6-24-29(8-14)3-4-30/h6-9,15,30H,3-4,10-13H2,1-2H3,(H,23,25,26)/t15?,19-,20+.
What are the key properties of 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile?
2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile has a molecular weight of 444.93 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 175697318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).