1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C20H20Cl2N10O2 — CID 118540276

IUPAC1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCN1CCOCC1Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N10O2/c1-30-4-5-34-11-13(30)7-16-15(10-23-18-8-17(22)29-31(16)18)28-20(33)27-12-6-14(21)19(24-9-12)32-25-2-3-26-32/h2-3,6,8-10,13H,4-5,7,11H2,1H3,(H2,27,28,33)
InChIKeyNQMYAVCJGVZNOS-UHFFFAOYSA-N
MW503.35 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540276) has the molecular formula C20H20Cl2N10O2 and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540276
Molecular FormulaC20H20Cl2N10O2
Molecular Weight503.35 g/mol
Exact Mass502.11
IUPAC Name1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCN1CCOCC1Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N10O2/c1-30-4-5-34-11-13(30)7-16-15(10-23-18-8-17(22)29-31(16)18)28-20(33)27-12-6-14(21)19(24-9-12)32-25-2-3-26-32/h2-3,6,8-10,13H,4-5,7,11H2,1H3,(H2,27,28,33)
InChIKeyNQMYAVCJGVZNOS-UHFFFAOYSA-N
XLogP2.53
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 52.53
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-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540276) is 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CN1CCOCC1Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is NQMYAVCJGVZNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N10O2/c1-30-4-5-34-11-13(30)7-16-15(10-23-18-8-17(22)29-31(16)18)28-20(33)27-12-6-14(21)19(24-9-12)32-25-2-3-26-32/h2-3,6,8-10,13H,4-5,7,11H2,1H3,(H2,27,28,33).
What are the key properties of 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 503.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(4-methylmorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).