1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea

C18H20Cl2N6O4 — CID 118540266

IUPAC1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
SMILESCOCCOC(C)c1c(NC(=O)Nc2cnc(OC)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H20Cl2N6O4/c1-10(30-5-4-28-2)16-13(9-21-15-7-14(20)25-26(15)16)24-18(27)23-11-6-12(19)17(29-3)22-8-11/h6-10H,4-5H2,1-3H3,(H2,23,24,27)
InChIKeyKVTVMJKXWLQAOO-UHFFFAOYSA-N
MW455.30 g/mol
LogP3.81
Rot. Bonds8

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

1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea (PubChem CID 118540266) has the molecular formula C18H20Cl2N6O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
PubChem CID118540266
Molecular FormulaC18H20Cl2N6O4
Molecular Weight455.30 g/mol
Exact Mass454.09
IUPAC Name1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea
SMILESCOCCOC(C)c1c(NC(=O)Nc2cnc(OC)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H20Cl2N6O4/c1-10(30-5-4-28-2)16-13(9-21-15-7-14(20)25-26(15)16)24-18(27)23-11-6-12(19)17(29-3)22-8-11/h6-10H,4-5H2,1-3H3,(H2,23,24,27)
InChIKeyKVTVMJKXWLQAOO-UHFFFAOYSA-N
XLogP3.81
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 129072366
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
CID 129117204
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-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-(5-chloro-6-methoxy-3-pyridinyl)-3-[2-chloro-7-(5-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 118540309
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
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
1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 142408614
tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
CID 166112667
1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-3-pyridinyl)urea
CID 155250890
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(difluoromethyl)-4-pyridinyl]urea
CID 118540207
tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate
CID 139433341

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The IUPAC name of 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) is 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea is COCCOC(C)c1c(NC(=O)Nc2cnc(OC)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
The InChIKey is KVTVMJKXWLQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6O4/c1-10(30-5-4-28-2)16-13(9-21-15-7-14(20)25-26(15)16)24-18(27)23-11-6-12(19)17(29-3)22-8-11/h6-10H,4-5H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea?
1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea has a molecular weight of 455.30 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloro-6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 118540266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).