propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate

C27H33N7O3S — CID 134558445

IUPACpropan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)OC(C)C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H33N7O3S/c1-6-33(7-2)18(5)15-28-26(35)19-13-22(30-24(14-19)32-27(36)37-17(3)4)20-16-29-34-11-10-21(31-25(20)34)23-9-8-12-38-23/h8-14,16-18H,6-7,15H2,1-5H3,(H,28,35)(H,30,32,36)/t18-/m0/s1
InChIKeyXCJKJBYBZOJEAY-SFHVURJKSA-N
MW535.67 g/mol
LogP4.94
Rot. Bonds10

About propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate

propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate (PubChem CID 134558445) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate
PubChem CID134558445
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Namepropan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)OC(C)C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H33N7O3S/c1-6-33(7-2)18(5)15-28-26(35)19-13-22(30-24(14-19)32-27(36)37-17(3)4)20-16-29-34-11-10-21(31-25(20)34)23-9-8-12-38-23/h8-14,16-18H,6-7,15H2,1-5H3,(H,28,35)(H,30,32,36)/t18-/m0/s1
InChIKeyXCJKJBYBZOJEAY-SFHVURJKSA-N
XLogP4.94
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate (CID 134558445) is propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate is CCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)OC(C)C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate?
The InChIKey is XCJKJBYBZOJEAY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-6-33(7-2)18(5)15-28-26(35)19-13-22(30-24(14-19)32-27(36)37-17(3)4)20-16-29-34-11-10-21(31-25(20)34)23-9-8-12-38-23/h8-14,16-18H,6-7,15H2,1-5H3,(H,28,35)(H,30,32,36)/t18-/m0/s1.
What are the key properties of propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate?
propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate has a molecular weight of 535.67 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[(2S)-2-(diethylamino)propyl]carbamoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 134558445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).