N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C23H28FN7O2 — CID 166635969

IUPACN-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2ccnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H28FN7O2/c1-14(2)33-18-12-31(13-18)23(32)26-9-16-5-6-19(21(24)15(16)3)20-7-8-25-22(29-20)28-17-10-27-30(4)11-17/h5-8,10-11,14,18H,9,12-13H2,1-4H3,(H,26,32)(H,25,28,29)
InChIKeyYEVLGSOGJZQQLR-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.39
Rot. Bonds7

About N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 166635969) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID166635969
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC NameN-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2ccnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H28FN7O2/c1-14(2)33-18-12-31(13-18)23(32)26-9-16-5-6-19(21(24)15(16)3)20-7-8-25-22(29-20)28-17-10-27-30(4)11-17/h5-8,10-11,14,18H,9,12-13H2,1-4H3,(H,26,32)(H,25,28,29)
InChIKeyYEVLGSOGJZQQLR-UHFFFAOYSA-N
XLogP3.39
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 166635969) is N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2ccnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is YEVLGSOGJZQQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-14(2)33-18-12-31(13-18)23(32)26-9-16-5-6-19(21(24)15(16)3)20-7-8-25-22(29-20)28-17-10-27-30(4)11-17/h5-8,10-11,14,18H,9,12-13H2,1-4H3,(H,26,32)(H,25,28,29).
What are the key properties of N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 166635969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).