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

C17H16ClN7O3 — CID 129117204

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1C#N
InChIInChI=1S/C17H16ClN7O3/c1-9(27-2)15-12(8-20-14-5-13(18)24-25(14)15)23-17(26)22-11-4-10(6-19)16(28-3)21-7-11/h4-5,7-9H,1-3H3,(H2,22,23,26)/t9-/m0/s1
InChIKeyIWFWERLAPRZHAN-VIFPVBQESA-N
MW401.81 g/mol
LogP3.01
Rot. Bonds5

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (PubChem CID 129117204) has the molecular formula C17H16ClN7O3 and a molecular weight of 401.81 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
PubChem CID129117204
Molecular FormulaC17H16ClN7O3
Molecular Weight401.81 g/mol
Exact Mass401.10
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1C#N
InChIInChI=1S/C17H16ClN7O3/c1-9(27-2)15-12(8-20-14-5-13(18)24-25(14)15)23-17(26)22-11-4-10(6-19)16(28-3)21-7-11/h4-5,7-9H,1-3H3,(H2,22,23,26)/t9-/m0/s1
InChIKeyIWFWERLAPRZHAN-VIFPVBQESA-N
XLogP3.01
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (CID 129117204) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1C#N.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The InChIKey is IWFWERLAPRZHAN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClN7O3/c1-9(27-2)15-12(8-20-14-5-13(18)24-25(14)15)23-17(26)22-11-4-10(6-19)16(28-3)21-7-11/h4-5,7-9H,1-3H3,(H2,22,23,26)/t9-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea has a molecular weight of 401.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 129117204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).