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

C20H19Cl2N9O3 — CID 118540121

IUPAC1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESC[C@H](O[C@H]1CCOC1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H19Cl2N9O3/c1-11(34-13-2-5-33-10-13)18-15(9-23-17-7-16(22)29-30(17)18)28-20(32)27-12-6-14(21)19(24-8-12)31-25-3-4-26-31/h3-4,6-9,11,13H,2,5,10H2,1H3,(H2,27,28,32)/t11-,13-/m0/s1
InChIKeyRTCANLSNLOZYHV-AAEUAGOBSA-N
MW504.34 g/mol
LogP3.52
Rot. Bonds6

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

1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540121) has the molecular formula C20H19Cl2N9O3 and a molecular weight of 504.34 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540121
Molecular FormulaC20H19Cl2N9O3
Molecular Weight504.34 g/mol
Exact Mass503.10
IUPAC Name1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESC[C@H](O[C@H]1CCOC1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H19Cl2N9O3/c1-11(34-13-2-5-33-10-13)18-15(9-23-17-7-16(22)29-30(17)18)28-20(32)27-12-6-14(21)19(24-8-12)31-25-3-4-26-31/h3-4,6-9,11,13H,2,5,10H2,1H3,(H2,27,28,32)/t11-,13-/m0/s1
InChIKeyRTCANLSNLOZYHV-AAEUAGOBSA-N
XLogP3.52
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 53.52
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-[(3S)-oxolan-3-yl]oxyethyl]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-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540121) is 1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]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-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]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-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is C[C@H](O[C@H]1CCOC1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is RTCANLSNLOZYHV-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H19Cl2N9O3/c1-11(34-13-2-5-33-10-13)18-15(9-23-17-7-16(22)29-30(17)18)28-20(32)27-12-6-14(21)19(24-8-12)31-25-3-4-26-31/h3-4,6-9,11,13H,2,5,10H2,1H3,(H2,27,28,32)/t11-,13-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 504.34 g/mol, XLogP of 3.52, 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-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).