9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate

C40H43N5O5 — CID 148642439

IUPAC9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate
SMILESO=C(NC(/C=C/c1ccccc1)CN1CCN(c2ncc(C(=O)COC3CCCCO3)cn2)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H43N5O5/c46-37(28-49-38-16-8-9-23-48-38)30-24-41-39(42-25-30)45-21-19-44(20-22-45)26-31(18-17-29-10-2-1-3-11-29)43-40(47)50-27-36-34-14-6-4-12-32(34)33-13-5-7-15-35(33)36/h1-7,10-15,17-18,24-25,31,36,38H,8-9,16,19-23,26-28H2,(H,43,47)/b18-17+
InChIKeyNKHJMUZUFWMGEQ-ISLYRVAYSA-N
MW673.81 g/mol
LogP5.95
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate (PubChem CID 148642439) has the molecular formula C40H43N5O5 and a molecular weight of 673.81 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate
PubChem CID148642439
Molecular FormulaC40H43N5O5
Molecular Weight673.81 g/mol
Exact Mass673.33
IUPAC Name9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate
SMILESO=C(NC(/C=C/c1ccccc1)CN1CCN(c2ncc(C(=O)COC3CCCCO3)cn2)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H43N5O5/c46-37(28-49-38-16-8-9-23-48-38)30-24-41-39(42-25-30)45-21-19-44(20-22-45)26-31(18-17-29-10-2-1-3-11-29)43-40(47)50-27-36-34-14-6-4-12-32(34)33-13-5-7-15-35(33)36/h1-7,10-15,17-18,24-25,31,36,38H,8-9,16,19-23,26-28H2,(H,43,47)/b18-17+
InChIKeyNKHJMUZUFWMGEQ-ISLYRVAYSA-N
XLogP5.95
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate with MolForge

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Related Compounds

2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 74412378
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 58896211
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 158186855
9H-fluoren-9-ylmethyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169470328
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
CID 118936218
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-2-(oxan-2-yloxy)propoxy]propanoic acid
CID 146471565
(1R,2E)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropylidene]cyclopentane-1-carboxylic acid
CID 71055944
6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 131423946
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate (CID 148642439) is 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate is O=C(NC(/C=C/c1ccccc1)CN1CCN(c2ncc(C(=O)COC3CCCCO3)cn2)CC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate?
The InChIKey is NKHJMUZUFWMGEQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C40H43N5O5/c46-37(28-49-38-16-8-9-23-48-38)30-24-41-39(42-25-30)45-21-19-44(20-22-45)26-31(18-17-29-10-2-1-3-11-29)43-40(47)50-27-36-34-14-6-4-12-32(34)33-13-5-7-15-35(33)36/h1-7,10-15,17-18,24-25,31,36,38H,8-9,16,19-23,26-28H2,(H,43,47)/b18-17+.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 148642439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).