5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide

C22H25N9O2 — CID 162662603

IUPAC5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
SMILESCNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C22H25N9O2/c1-13-14(9-30-11-16(32)12-30)10-31(27-13)19-6-7-24-22(26-19)25-15-4-5-18-17(8-15)20(21(33)23-2)28-29(18)3/h4-8,10,16,32H,9,11-12H2,1-3H3,(H,23,33)(H,24,25,26)
InChIKeyPQUGAIQHFVZMFG-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.14
Rot. Bonds6

About 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide

5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide (PubChem CID 162662603) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
PubChem CID162662603
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide
SMILESCNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12
InChIInChI=1S/C22H25N9O2/c1-13-14(9-30-11-16(32)12-30)10-31(27-13)19-6-7-24-22(26-19)25-15-4-5-18-17(8-15)20(21(33)23-2)28-29(18)3/h4-8,10,16,32H,9,11-12H2,1-3H3,(H,23,33)(H,24,25,26)
InChIKeyPQUGAIQHFVZMFG-UHFFFAOYSA-N
XLogP1.14
TPSA126.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The IUPAC name of 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide (CID 162662603) is 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The canonical SMILES for 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide is CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12.
What is the InChIKey of 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
The InChIKey is PQUGAIQHFVZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-13-14(9-30-11-16(32)12-30)10-31(27-13)19-6-7-24-22(26-19)25-15-4-5-18-17(8-15)20(21(33)23-2)28-29(18)3/h4-8,10,16,32H,9,11-12H2,1-3H3,(H,23,33)(H,24,25,26).
What are the key properties of 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide?
5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-N,1-dimethylindazole-3-carboxamide is sourced from PubChem (CID 162662603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).