1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C16H14Cl2F2N6O3 — CID 129072366

IUPAC1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27)
InChIKeyYZPQIGOQVAFXSC-UHFFFAOYSA-N
MW447.23 g/mol
LogP4.38
Rot. Bonds6

About 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129072366) has the molecular formula C16H14Cl2F2N6O3 and a molecular weight of 447.23 g/mol. Its IUPAC name is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID129072366
Molecular FormulaC16H14Cl2F2N6O3
Molecular Weight447.23 g/mol
Exact Mass446.05
IUPAC Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27)
InChIKeyYZPQIGOQVAFXSC-UHFFFAOYSA-N
XLogP4.38
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
CID 129117204
1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
CID 118540266
3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide
CID 172561681
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
CID 118540207
3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide
CID 172561640
3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
CID 129117266
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]urea
CID 156772717
1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-[7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 142491629
1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
CID 137357773
tert-butyl N-[[1-[3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]pyrazol-4-yl]methyl]carbamate
CID 139441468
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide
CID 172561607

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129072366) is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is COC(C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is YZPQIGOQVAFXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27).
What are the key properties of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 447.23 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129072366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).