(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C23H26ClN5O2 — CID 134282842

IUPAC(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC1(O)CN(C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C1
InChIInChI=1S/C23H26ClN5O2/c1-23(31)11-29(12-23)15-8-6-14(7-9-15)28-22-19-17(10-25-21(19)26-13-27-22)20(30)16-4-2-3-5-18(16)24/h2-5,10,13-15,31H,6-9,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyHTAFDYOMIISNLG-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.63
Rot. Bonds5

About (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282842) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282842
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC1(O)CN(C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C1
InChIInChI=1S/C23H26ClN5O2/c1-23(31)11-29(12-23)15-8-6-14(7-9-15)28-22-19-17(10-25-21(19)26-13-27-22)20(30)16-4-2-3-5-18(16)24/h2-5,10,13-15,31H,6-9,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyHTAFDYOMIISNLG-UHFFFAOYSA-N
XLogP3.63
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282842) is (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC1(O)CN(C2CCC(Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)CC2)C1.
What is the InChIKey of (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is HTAFDYOMIISNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-23(31)11-29(12-23)15-8-6-14(7-9-15)28-22-19-17(10-25-21(19)26-13-27-22)20(30)16-4-2-3-5-18(16)24/h2-5,10,13-15,31H,6-9,11-12H2,1H3,(H2,25,26,27,28).
What are the key properties of (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 439.95 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).