(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

C30H33N7O2S — CID 157084883

IUPAC(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C30H33N7O2S/c1-4-36(5-2)21(3)8-9-27(38)22-17-26(34-29(18-22)39-15-11-23-19-31-12-13-32-23)24-20-33-37-14-10-25(35-30(24)37)28-7-6-16-40-28/h6-7,10,12-14,16-21H,4-5,8-9,11,15H2,1-3H3/t21-/m0/s1
InChIKeyADYZREMFKPTJCR-NRFANRHFSA-N
MW555.71 g/mol
LogP5.62
Rot. Bonds13

About (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (PubChem CID 157084883) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
PubChem CID157084883
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC Name(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C30H33N7O2S/c1-4-36(5-2)21(3)8-9-27(38)22-17-26(34-29(18-22)39-15-11-23-19-31-12-13-32-23)24-20-33-37-14-10-25(35-30(24)37)28-7-6-16-40-28/h6-7,10,12-14,16-21H,4-5,8-9,11,15H2,1-3H3/t21-/m0/s1
InChIKeyADYZREMFKPTJCR-NRFANRHFSA-N
XLogP5.62
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The IUPAC name of (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (CID 157084883) is (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The canonical SMILES for (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is CCN(CC)[C@@H](C)CCC(=O)c1cc(OCCc2cnccn2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The InChIKey is ADYZREMFKPTJCR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-4-36(5-2)21(3)8-9-27(38)22-17-26(34-29(18-22)39-15-11-23-19-31-12-13-32-23)24-20-33-37-14-10-25(35-30(24)37)28-7-6-16-40-28/h6-7,10,12-14,16-21H,4-5,8-9,11,15H2,1-3H3/t21-/m0/s1.
What are the key properties of (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 555.71 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 157084883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).