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

C18H18ClN9O3 — CID 118540083

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cnc1-n1nccn1
InChIInChI=1S/C18H18ClN9O3/c1-10(30-2)16-12(9-20-15-7-14(19)26-27(15)16)25-18(29)24-11-6-13(31-3)17(21-8-11)28-22-4-5-23-28/h4-10H,1-3H3,(H2,24,25,29)/t10-/m0/s1
InChIKeyDOHYDRDPHPWLID-JTQLQIEISA-N
MW443.86 g/mol
LogP2.72
Rot. Bonds6

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540083) has the molecular formula C18H18ClN9O3 and a molecular weight of 443.86 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540083
Molecular FormulaC18H18ClN9O3
Molecular Weight443.86 g/mol
Exact Mass443.12
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cnc1-n1nccn1
InChIInChI=1S/C18H18ClN9O3/c1-10(30-2)16-12(9-20-15-7-14(19)26-27(15)16)25-18(29)24-11-6-13(31-3)17(21-8-11)28-22-4-5-23-28/h4-10H,1-3H3,(H2,24,25,29)/t10-/m0/s1
InChIKeyDOHYDRDPHPWLID-JTQLQIEISA-N
XLogP2.72
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540083) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-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-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea is COc1cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cnc1-n1nccn1.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is DOHYDRDPHPWLID-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClN9O3/c1-10(30-2)16-12(9-20-15-7-14(19)26-27(15)16)25-18(29)24-11-6-13(31-3)17(21-8-11)28-22-4-5-23-28/h4-10H,1-3H3,(H2,24,25,29)/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 443.86 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).