1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea

C21H25ClN6O4 — CID 155289322

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOC[C@H]1COCCN1c1c(NC(=O)Nc2ccc(OC)c(Cl)c2)cnc2cc(C)nn12
InChIInChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
InChIKeyIUORVTKNCDNHNC-HNNXBMFYSA-N
MW460.92 g/mol
LogP3.20
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea

1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 155289322) has the molecular formula C21H25ClN6O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID155289322
Molecular FormulaC21H25ClN6O4
Molecular Weight460.92 g/mol
Exact Mass460.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOC[C@H]1COCCN1c1c(NC(=O)Nc2ccc(OC)c(Cl)c2)cnc2cc(C)nn12
InChIInChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
InChIKeyIUORVTKNCDNHNC-HNNXBMFYSA-N
XLogP3.20
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 155289322) is 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea is COC[C@H]1COCCN1c1c(NC(=O)Nc2ccc(OC)c(Cl)c2)cnc2cc(C)nn12.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is IUORVTKNCDNHNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 460.92 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[7-[(3S)-3-(methoxymethyl)morpholin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 155289322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).