tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate

C20H23N5O2 — CID 91179377

IUPACtert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate
SMILESC[C@@H](C=Cc1ccc2[nH]nc(-c3cncnc3)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23N5O2/c1-13(23-19(26)27-20(2,3)4)5-6-14-7-8-17-16(9-14)18(25-24-17)15-10-21-12-22-11-15/h5-13H,1-4H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyCDYMVHZYLQLYRT-ZDUSSCGKSA-N
MW365.44 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate

tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate (PubChem CID 91179377) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate
PubChem CID91179377
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nametert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate
SMILESC[C@@H](C=Cc1ccc2[nH]nc(-c3cncnc3)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23N5O2/c1-13(23-19(26)27-20(2,3)4)5-6-14-7-8-17-16(9-14)18(25-24-17)15-10-21-12-22-11-15/h5-13H,1-4H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyCDYMVHZYLQLYRT-ZDUSSCGKSA-N
XLogP3.95
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate (CID 91179377) is tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate is C[C@@H](C=Cc1ccc2[nH]nc(-c3cncnc3)c2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate?
The InChIKey is CDYMVHZYLQLYRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13(23-19(26)27-20(2,3)4)5-6-14-7-8-17-16(9-14)18(25-24-17)15-10-21-12-22-11-15/h5-13H,1-4H3,(H,23,26)(H,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate has a molecular weight of 365.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(3-pyrimidin-5-yl-1H-indazol-5-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 91179377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).