N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C26H35N7O3 — CID 118139252

IUPACN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C26H35N7O3/c1-18-12-19(6-7-20(18)13-28-25(34)32-16-22(17-32)36-26(2,3)4)23-8-9-27-24(31-23)30-21-14-29-33(15-21)10-11-35-5/h6-9,12,14-15,22H,10-11,13,16-17H2,1-5H3,(H,28,34)(H,27,30,31)
InChIKeyDCPNJXXTIXBMEV-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.75
Rot. Bonds9

About N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139252) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118139252
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC NameN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C26H35N7O3/c1-18-12-19(6-7-20(18)13-28-25(34)32-16-22(17-32)36-26(2,3)4)23-8-9-27-24(31-23)30-21-14-29-33(15-21)10-11-35-5/h6-9,12,14-15,22H,10-11,13,16-17H2,1-5H3,(H,28,34)(H,27,30,31)
InChIKeyDCPNJXXTIXBMEV-UHFFFAOYSA-N
XLogP3.75
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139252) is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C)c3)n2)cn1.
What is the InChIKey of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is DCPNJXXTIXBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-18-12-19(6-7-20(18)13-28-25(34)32-16-22(17-32)36-26(2,3)4)23-8-9-27-24(31-23)30-21-14-29-33(15-21)10-11-35-5/h6-9,12,14-15,22H,10-11,13,16-17H2,1-5H3,(H,28,34)(H,27,30,31).
What are the key properties of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).