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

C20H21Cl2N7O3 — CID 129117094

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1
InChIKeyOJTGJRAKRGEDPI-NSHDSACASA-N
MW478.34 g/mol
LogP4.02
Rot. Bonds5

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea (PubChem CID 129117094) has the molecular formula C20H21Cl2N7O3 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea
PubChem CID129117094
Molecular FormulaC20H21Cl2N7O3
Molecular Weight478.34 g/mol
Exact Mass477.11
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1
InChIKeyOJTGJRAKRGEDPI-NSHDSACASA-N
XLogP4.02
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 129072285
Urea, N-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(trifluoromethyl)-4-pyridinyl]-
CID 118540057
1-[2-chloro-7-[(1R)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072223
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072335
US9815842, Example 59
CID 129072337
US9815842, Example 92
CID 118540207
US9815842, Example 47
CID 118540300
US9815842, Example 95
CID 129072261
US20240018157, Example 123
CID 156539532
US9815842, Example 64
CID 118540111
US9815842, Example 100
CID 118540117
US9815842, Example 102
CID 118540118

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-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea (CID 129117094) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-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-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea?
The InChIKey is OJTGJRAKRGEDPI-NSHDSACASA-N. The full InChI is InChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea has a molecular weight of 478.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea is sourced from PubChem (CID 129117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).