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

C20H20Cl2N10O — CID 118540144

IUPAC1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCN1CCCC[C@H]1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N10O/c1-30-7-3-2-4-15(30)18-14(11-23-17-9-16(22)29-31(17)18)28-20(33)27-12-8-13(21)19(24-10-12)32-25-5-6-26-32/h5-6,8-11,15H,2-4,7H2,1H3,(H2,27,28,33)/t15-/m0/s1
InChIKeyVVYHGFBVSMTQQC-HNNXBMFYSA-N
MW487.36 g/mol
LogP3.81
Rot. Bonds4

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

1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540144) has the molecular formula C20H20Cl2N10O and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540144
Molecular FormulaC20H20Cl2N10O
Molecular Weight487.36 g/mol
Exact Mass486.12
IUPAC Name1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCN1CCCC[C@H]1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N10O/c1-30-7-3-2-4-15(30)18-14(11-23-17-9-16(22)29-31(17)18)28-20(33)27-12-8-13(21)19(24-10-12)32-25-5-6-26-32/h5-6,8-11,15H,2-4,7H2,1H3,(H2,27,28,33)/t15-/m0/s1
InChIKeyVVYHGFBVSMTQQC-HNNXBMFYSA-N
XLogP3.81
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]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-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540144) is 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]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-[(2S)-1-methylpiperidin-2-yl]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-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CN1CCCC[C@H]1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is VVYHGFBVSMTQQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20Cl2N10O/c1-30-7-3-2-4-15(30)18-14(11-23-17-9-16(22)29-31(17)18)28-20(33)27-12-8-13(21)19(24-10-12)32-25-5-6-26-32/h5-6,8-11,15H,2-4,7H2,1H3,(H2,27,28,33)/t15-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 487.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(2S)-1-methylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).