1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C18H13Cl2N7O2 — CID 118540151

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2-c2ccncc2)cc1Cl
InChIInChI=1S/C18H13Cl2N7O2/c1-29-17-12(19)6-11(8-23-17)24-18(28)25-13-9-22-15-7-14(20)26-27(15)16(13)10-2-4-21-5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKeyQNVUFPBXWFDWOQ-UHFFFAOYSA-N
MW430.26 g/mol
LogP4.15
Rot. Bonds4

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 118540151) has the molecular formula C18H13Cl2N7O2 and a molecular weight of 430.26 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID118540151
Molecular FormulaC18H13Cl2N7O2
Molecular Weight430.26 g/mol
Exact Mass429.05
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2-c2ccncc2)cc1Cl
InChIInChI=1S/C18H13Cl2N7O2/c1-29-17-12(19)6-11(8-23-17)24-18(28)25-13-9-22-15-7-14(20)26-27(15)16(13)10-2-4-21-5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKeyQNVUFPBXWFDWOQ-UHFFFAOYSA-N
XLogP4.15
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 118540151) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2-c2ccncc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is QNVUFPBXWFDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N7O2/c1-29-17-12(19)6-11(8-23-17)24-18(28)25-13-9-22-15-7-14(20)26-27(15)16(13)10-2-4-21-5-3-10/h2-9H,1H3,(H2,24,25,28).
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 430.26 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 118540151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).